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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/master-e732fc96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/master-e732fc96/inputs/seq.fa: 1 curr_seq: _CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CCCUAUAAUUCUCAGAUCACCUAUUAUAUAUUAUGCUACAUAUGAAAAAAACUAACAGAUAUC 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 1 Temperature: 0.950000 Total energy: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -244.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.864441 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -323.849205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.849205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.849205 (E_RNA) where: Base-Base interactions energy: -133.717 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.231 local terms energy: -189.901391 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -306.834164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.834164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.834164 (E_RNA) where: Base-Base interactions energy: -129.857 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.038 local terms energy: -176.939365 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -301.479174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.479174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.479174 (E_RNA) where: Base-Base interactions energy: -144.877 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.504 local terms energy: -156.098127 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -281.915499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.915499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.915499 (E_RNA) where: Base-Base interactions energy: -127.318 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.308 local terms energy: -154.289020 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -14.861 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -276.299948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.299948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.299948 (E_RNA) where: Base-Base interactions energy: -107.819 where: short stacking energy: -98.616 Base-Backbone interact. energy: -0.229 local terms energy: -168.252466 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -244.112976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.112976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.112976 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -244.764405 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -244.112976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.112976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.112976 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -244.764405 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -244.150218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.150218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.150218 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -244.801647 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -244.150218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.150218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.150218 (E_RNA) where: Base-Base interactions energy: 0.651 where: short stacking energy: 0.651 Base-Backbone interact. energy: -0.000 local terms energy: -244.801647 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -244.583731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.583731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.583731 (E_RNA) where: Base-Base interactions energy: -1.035 where: short stacking energy: -1.035 Base-Backbone interact. energy: -0.000 local terms energy: -243.548732 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -355.111468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.111468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.111468 (E_RNA) where: Base-Base interactions energy: -156.086 where: short stacking energy: -141.519 Base-Backbone interact. energy: -1.421 local terms energy: -197.603774 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -368.841896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.841896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.841896 (E_RNA) where: Base-Base interactions energy: -186.022 where: short stacking energy: -97.327 Base-Backbone interact. energy: 1.345 local terms energy: -184.164680 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -309.022071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.022071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.022071 (E_RNA) where: Base-Base interactions energy: -149.517 where: short stacking energy: -103.364 Base-Backbone interact. energy: -0.019 local terms energy: -159.485934 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -288.008016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.008016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.008016 (E_RNA) where: Base-Base interactions energy: -147.983 where: short stacking energy: -80.766 Base-Backbone interact. energy: 0.164 local terms energy: -140.188548 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -242.997156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.997156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.997156 (E_RNA) where: Base-Base interactions energy: -96.034 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.578 local terms energy: -146.385320 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -17.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -228.057124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.057124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.057124 (E_RNA) where: Base-Base interactions energy: -112.832 where: short stacking energy: -87.049 Base-Backbone interact. energy: 0.877 local terms energy: -116.102187 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -233.781302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.781302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.781302 (E_RNA) where: Base-Base interactions energy: -99.483 where: short stacking energy: -76.845 Base-Backbone interact. energy: 1.617 local terms energy: -135.915129 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -228.297885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.297885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.297885 (E_RNA) where: Base-Base interactions energy: -110.686 where: short stacking energy: -53.148 Base-Backbone interact. energy: 0.399 local terms energy: -118.010610 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -186.875172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.875172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.875172 (E_RNA) where: Base-Base interactions energy: -61.588 where: short stacking energy: -54.301 Base-Backbone interact. energy: -1.790 local terms energy: -123.497016 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -192.069950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.069950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.069950 (E_RNA) where: Base-Base interactions energy: -75.610 where: short stacking energy: -43.588 Base-Backbone interact. energy: -0.210 local terms energy: -116.249452 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: 5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -418.480353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.480353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.480353 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -119.588 Base-Backbone interact. energy: -1.533 local terms energy: -170.609530 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -375.044644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.044644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.044644 (E_RNA) where: Base-Base interactions energy: -216.609 where: short stacking energy: -116.477 Base-Backbone interact. energy: 2.426 local terms energy: -160.861059 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -354.857854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.857854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.857854 (E_RNA) where: Base-Base interactions energy: -175.916 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.726 local terms energy: -178.215795 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -29.332 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: 4 Temperature: 1.050000 Total energy: -275.838245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.838245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.838245 (E_RNA) where: Base-Base interactions energy: -134.756 where: short stacking energy: -93.508 Base-Backbone interact. energy: -1.135 local terms energy: -139.947435 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -15.736 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -247.120371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.120371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.120371 (E_RNA) where: Base-Base interactions energy: -90.513 where: short stacking energy: -70.878 Base-Backbone interact. energy: -0.270 local terms energy: -156.337871 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -261.227327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.227327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.227327 (E_RNA) where: Base-Base interactions energy: -122.809 where: short stacking energy: -77.472 Base-Backbone interact. energy: 1.687 local terms energy: -140.104573 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -266.571964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.571964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.571964 (E_RNA) where: Base-Base interactions energy: -122.643 where: short stacking energy: -67.562 Base-Backbone interact. energy: -0.804 local terms energy: -143.125029 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -224.429579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.429579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.429579 (E_RNA) where: Base-Base interactions energy: -88.381 where: short stacking energy: -43.805 Base-Backbone interact. energy: -0.123 local terms energy: -135.925461 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -12.545 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -178.339886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.339886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.339886 (E_RNA) where: Base-Base interactions energy: -54.852 where: short stacking energy: -27.123 Base-Backbone interact. energy: 1.744 local terms energy: -125.231850 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: 12.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -170.787423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.787423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.787423 (E_RNA) where: Base-Base interactions energy: -49.524 where: short stacking energy: -48.786 Base-Backbone interact. energy: 0.412 local terms energy: -121.675220 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -455.826746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.826746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.826746 (E_RNA) where: Base-Base interactions energy: -264.979 where: short stacking energy: -141.050 Base-Backbone interact. energy: -2.633 local terms energy: -188.214722 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -404.172357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.172357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.172357 (E_RNA) where: Base-Base interactions energy: -220.570 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.742 local terms energy: -182.860556 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -358.723446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.723446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.723446 (E_RNA) where: Base-Base interactions energy: -205.399 where: short stacking energy: -116.501 Base-Backbone interact. energy: 0.490 local terms energy: -153.814680 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -296.126584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.126584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.126584 (E_RNA) where: Base-Base interactions energy: -142.940 where: short stacking energy: -85.344 Base-Backbone interact. energy: -0.469 local terms energy: -152.717822 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -247.829851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.829851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.829851 (E_RNA) where: Base-Base interactions energy: -102.962 where: short stacking energy: -76.377 Base-Backbone interact. energy: -1.410 local terms energy: -143.458021 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -309.292801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.292801 (E_RNA) where: Base-Base interactions energy: -163.034 where: short stacking energy: -75.198 Base-Backbone interact. energy: -0.563 local terms energy: -145.696462 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -273.604209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.604209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.604209 (E_RNA) where: Base-Base interactions energy: -153.183 where: short stacking energy: -79.280 Base-Backbone interact. energy: -0.275 local terms energy: -120.146417 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -194.701877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.701877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.701877 (E_RNA) where: Base-Base interactions energy: -84.070 where: short stacking energy: -59.261 Base-Backbone interact. energy: 1.265 local terms energy: -111.897517 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: 4.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -204.172666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.172666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.172666 (E_RNA) where: Base-Base interactions energy: -91.624 where: short stacking energy: -58.123 Base-Backbone interact. energy: -0.500 local terms energy: -112.048511 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -176.389492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.389492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.389492 (E_RNA) where: Base-Base interactions energy: -59.293 where: short stacking energy: -47.234 Base-Backbone interact. energy: -1.176 local terms energy: -115.920679 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -460.874809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.874809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.874809 (E_RNA) where: Base-Base interactions energy: -272.690 where: short stacking energy: -134.862 Base-Backbone interact. energy: -1.011 local terms energy: -187.173369 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -449.017471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.017471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.017471 (E_RNA) where: Base-Base interactions energy: -253.786 where: short stacking energy: -128.504 Base-Backbone interact. energy: -1.574 local terms energy: -193.657077 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -371.179204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.179204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.179204 (E_RNA) where: Base-Base interactions energy: -197.279 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.166 local terms energy: -173.734598 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -289.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.101229 (E_RNA) where: Base-Base interactions energy: -139.674 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.455 local terms energy: -148.972464 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -322.495679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.495679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.495679 (E_RNA) where: Base-Base interactions energy: -164.070 where: short stacking energy: -96.705 Base-Backbone interact. energy: -1.149 local terms energy: -157.276840 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -315.753912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.753912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.753912 (E_RNA) where: Base-Base interactions energy: -154.433 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.195 local terms energy: -161.126250 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -30.395 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -288.092159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.092159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.092159 (E_RNA) where: Base-Base interactions energy: -152.609 where: short stacking energy: -80.647 Base-Backbone interact. energy: -0.647 local terms energy: -134.836588 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -194.968870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.968870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.968870 (E_RNA) where: Base-Base interactions energy: -57.809 where: short stacking energy: -58.466 Base-Backbone interact. energy: -0.477 local terms energy: -136.682168 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -183.358643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.358643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.358643 (E_RNA) where: Base-Base interactions energy: -65.409 where: short stacking energy: -48.657 Base-Backbone interact. energy: -0.190 local terms energy: -117.759454 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -183.021513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.021513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.021513 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -41.456 Base-Backbone interact. energy: 0.464 local terms energy: -112.294928 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: 1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -478.894485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.894485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.894485 (E_RNA) where: Base-Base interactions energy: -295.851 where: short stacking energy: -153.889 Base-Backbone interact. energy: -1.412 local terms energy: -181.631560 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -433.899558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.899558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.899558 (E_RNA) where: Base-Base interactions energy: -245.579 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.783 local terms energy: -187.537685 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -382.641116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.641116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.641116 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -109.976 Base-Backbone interact. energy: -0.832 local terms energy: -173.379419 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -28.933 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -367.542299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.542299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.542299 (E_RNA) where: Base-Base interactions energy: -204.420 where: short stacking energy: -102.196 Base-Backbone interact. energy: -1.089 local terms energy: -162.033169 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -289.757043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.757043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.757043 (E_RNA) where: Base-Base interactions energy: -153.581 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.127 local terms energy: -136.049359 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -338.687555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.687555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.687555 (E_RNA) where: Base-Base interactions energy: -167.125 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.206 local terms energy: -171.356591 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -210.543555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.543555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.543555 (E_RNA) where: Base-Base interactions energy: -96.708 where: short stacking energy: -64.142 Base-Backbone interact. energy: 1.456 local terms energy: -115.291279 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: 0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -185.394694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.394694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.394694 (E_RNA) where: Base-Base interactions energy: -63.778 where: short stacking energy: -62.753 Base-Backbone interact. energy: -1.031 local terms energy: -120.586235 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: 3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -200.220888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.220888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.220888 (E_RNA) where: Base-Base interactions energy: -81.436 where: short stacking energy: -64.386 Base-Backbone interact. energy: -0.026 local terms energy: -118.759149 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -177.374553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.374553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.374553 (E_RNA) where: Base-Base interactions energy: -59.192 where: short stacking energy: -39.237 Base-Backbone interact. energy: 3.521 local terms energy: -121.703727 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: 0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -486.933975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.933975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.933975 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -142.916 Base-Backbone interact. energy: -1.190 local terms energy: -192.292009 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -432.267354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.267354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.267354 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.067 local terms energy: -180.110408 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -426.089010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.089010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.089010 (E_RNA) where: Base-Base interactions energy: -244.584 where: short stacking energy: -127.209 Base-Backbone interact. energy: -1.161 local terms energy: -180.343491 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -376.048681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.048681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.048681 (E_RNA) where: Base-Base interactions energy: -203.456 where: short stacking energy: -116.845 Base-Backbone interact. energy: -0.559 local terms energy: -172.034118 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -353.490678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.490678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.490678 (E_RNA) where: Base-Base interactions energy: -196.059 where: short stacking energy: -109.336 Base-Backbone interact. energy: 0.231 local terms energy: -157.663234 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -296.577270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.577270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.577270 (E_RNA) where: Base-Base interactions energy: -160.406 where: short stacking energy: -97.975 Base-Backbone interact. energy: -0.335 local terms energy: -135.836293 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -255.215276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.215276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.215276 (E_RNA) where: Base-Base interactions energy: -108.297 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.549 local terms energy: -146.369556 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -203.599394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.599394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.599394 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -59.807 Base-Backbone interact. energy: -0.136 local terms energy: -129.781095 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -202.068982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.068982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.068982 (E_RNA) where: Base-Base interactions energy: -86.202 where: short stacking energy: -55.007 Base-Backbone interact. energy: -1.321 local terms energy: -114.545958 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: 4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -175.264633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.264633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.264633 (E_RNA) where: Base-Base interactions energy: -59.064 where: short stacking energy: -47.395 Base-Backbone interact. energy: 0.308 local terms energy: -116.507975 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: 2.876 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -485.917715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.917715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.917715 (E_RNA) where: Base-Base interactions energy: -289.690 where: short stacking energy: -141.811 Base-Backbone interact. energy: -1.534 local terms energy: -194.693163 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -460.787686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.787686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.787686 (E_RNA) where: Base-Base interactions energy: -269.896 where: short stacking energy: -148.349 Base-Backbone interact. energy: -1.978 local terms energy: -188.912921 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -40.666 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: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -469.626407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.626407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626407 (E_RNA) where: Base-Base interactions energy: -291.945 where: short stacking energy: -130.269 Base-Backbone interact. energy: 0.846 local terms energy: -178.527624 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -374.652305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.652305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.652305 (E_RNA) where: Base-Base interactions energy: -202.541 where: short stacking energy: -99.720 Base-Backbone interact. energy: -1.891 local terms energy: -170.219676 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -31.212 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -346.712649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.712649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.712649 (E_RNA) where: Base-Base interactions energy: -179.997 where: short stacking energy: -117.267 Base-Backbone interact. energy: -0.485 local terms energy: -166.230467 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -253.016312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.016312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.016312 (E_RNA) where: Base-Base interactions energy: -112.724 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.328 local terms energy: -139.964195 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -11.450 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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -217.985918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.985918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.985918 (E_RNA) where: Base-Base interactions energy: -75.629 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.724 local terms energy: -141.633288 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -192.048570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.048570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.048570 (E_RNA) where: Base-Base interactions energy: -67.600 where: short stacking energy: -36.742 Base-Backbone interact. energy: 1.040 local terms energy: -125.488103 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: 10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -187.217081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.217081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.217081 (E_RNA) where: Base-Base interactions energy: -46.185 where: short stacking energy: -47.885 Base-Backbone interact. energy: -0.714 local terms energy: -140.318125 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -156.690073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.690073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.690073 (E_RNA) where: Base-Base interactions energy: -47.900 where: short stacking energy: -25.969 Base-Backbone interact. energy: -0.828 local terms energy: -107.961442 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: 11.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -483.130665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.130665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.130665 (E_RNA) where: Base-Base interactions energy: -283.580 where: short stacking energy: -143.324 Base-Backbone interact. energy: -1.182 local terms energy: -198.368185 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -39.624 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -470.869598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.869598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.869598 (E_RNA) where: Base-Base interactions energy: -294.309 where: short stacking energy: -134.715 Base-Backbone interact. energy: 0.118 local terms energy: -176.678494 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -405.712362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.712362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.712362 (E_RNA) where: Base-Base interactions energy: -210.377 where: short stacking energy: -115.062 Base-Backbone interact. energy: -0.362 local terms energy: -194.973552 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -43.907 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: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -434.274023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.274023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.274023 (E_RNA) where: Base-Base interactions energy: -257.051 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.648 local terms energy: -176.575018 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -37.657 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: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -338.309238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.309238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.309238 (E_RNA) where: Base-Base interactions energy: -179.908 where: short stacking energy: -112.635 Base-Backbone interact. energy: -0.436 local terms energy: -157.964974 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -238.653626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.653626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.653626 (E_RNA) where: Base-Base interactions energy: -107.174 where: short stacking energy: -52.702 Base-Backbone interact. energy: -0.663 local terms energy: -130.817196 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -218.933712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.933712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.933712 (E_RNA) where: Base-Base interactions energy: -80.178 where: short stacking energy: -69.851 Base-Backbone interact. energy: -0.546 local terms energy: -138.210253 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -200.043821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.043821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.043821 (E_RNA) where: Base-Base interactions energy: -69.315 where: short stacking energy: -54.520 Base-Backbone interact. energy: 0.274 local terms energy: -131.002409 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -6.776 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -192.658661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.658661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.658661 (E_RNA) where: Base-Base interactions energy: -78.134 where: short stacking energy: -48.805 Base-Backbone interact. energy: -0.753 local terms energy: -113.772624 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -158.367990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.367990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.367990 (E_RNA) where: Base-Base interactions energy: -42.254 where: short stacking energy: -38.037 Base-Backbone interact. energy: 0.349 local terms energy: -116.462913 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: 8.213 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -477.342597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.342597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.342597 (E_RNA) where: Base-Base interactions energy: -285.804 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.031 local terms energy: -191.508009 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -38.005 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -479.008357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.008357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.008357 (E_RNA) where: Base-Base interactions energy: -280.568 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.935 local terms energy: -197.505902 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -40.893 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -445.726078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.726078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.726078 (E_RNA) where: Base-Base interactions energy: -269.684 where: short stacking energy: -123.852 Base-Backbone interact. energy: -0.249 local terms energy: -175.793553 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -419.004344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.004344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.004344 (E_RNA) where: Base-Base interactions energy: -239.769 where: short stacking energy: -124.744 Base-Backbone interact. energy: -0.896 local terms energy: -178.339737 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -332.897095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.897095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.897095 (E_RNA) where: Base-Base interactions energy: -178.026 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.656 local terms energy: -154.215535 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -244.306484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.306484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.306484 (E_RNA) where: Base-Base interactions energy: -99.675 where: short stacking energy: -80.676 Base-Backbone interact. energy: -0.229 local terms energy: -144.402524 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -244.826291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.826291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.826291 (E_RNA) where: Base-Base interactions energy: -111.913 where: short stacking energy: -52.254 Base-Backbone interact. energy: -0.617 local terms energy: -132.296241 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -190.899877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.899877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.899877 (E_RNA) where: Base-Base interactions energy: -64.757 where: short stacking energy: -46.575 Base-Backbone interact. energy: -1.707 local terms energy: -124.435674 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: 6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -196.080729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.080729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.080729 (E_RNA) where: Base-Base interactions energy: -71.586 where: short stacking energy: -51.511 Base-Backbone interact. energy: -1.608 local terms energy: -122.886336 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -170.165371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.165371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.165371 (E_RNA) where: Base-Base interactions energy: -47.581 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.170 local terms energy: -122.413659 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -493.912046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.912046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.912046 (E_RNA) where: Base-Base interactions energy: -294.358 where: short stacking energy: -145.486 Base-Backbone interact. energy: -1.452 local terms energy: -198.101865 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -462.484636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.484636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.484636 (E_RNA) where: Base-Base interactions energy: -287.442 where: short stacking energy: -146.771 Base-Backbone interact. energy: 4.188 local terms energy: -179.231072 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -446.451066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.451066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.451066 (E_RNA) where: Base-Base interactions energy: -263.419 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.603 local terms energy: -182.429167 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -472.454898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.454898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.454898 (E_RNA) where: Base-Base interactions energy: -286.875 where: short stacking energy: -124.640 Base-Backbone interact. energy: -0.388 local terms energy: -185.192487 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -295.369860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.369860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.369860 (E_RNA) where: Base-Base interactions energy: -155.016 where: short stacking energy: -78.166 Base-Backbone interact. energy: -1.734 local terms energy: -138.619543 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -9.421 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -231.825273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.825273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.825273 (E_RNA) where: Base-Base interactions energy: -96.686 where: short stacking energy: -81.539 Base-Backbone interact. energy: -0.548 local terms energy: -134.591285 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -218.261312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.261312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.261312 (E_RNA) where: Base-Base interactions energy: -76.767 where: short stacking energy: -72.303 Base-Backbone interact. energy: -0.517 local terms energy: -140.977602 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -187.750267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.750267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.750267 (E_RNA) where: Base-Base interactions energy: -65.282 where: short stacking energy: -43.721 Base-Backbone interact. energy: -0.484 local terms energy: -121.984391 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: 5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -184.068687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.068687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.068687 (E_RNA) where: Base-Base interactions energy: -63.965 where: short stacking energy: -51.347 Base-Backbone interact. energy: -0.445 local terms energy: -119.658577 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: 2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -168.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.326452 (E_RNA) where: Base-Base interactions energy: -73.752 where: short stacking energy: -62.097 Base-Backbone interact. energy: 0.307 local terms energy: -94.881590 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: 6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -467.112543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.112543 (E_RNA) where: Base-Base interactions energy: -274.885 where: short stacking energy: -140.562 Base-Backbone interact. energy: -1.194 local terms energy: -191.032937 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -495.305535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.305535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305535 (E_RNA) where: Base-Base interactions energy: -297.218 where: short stacking energy: -144.644 Base-Backbone interact. energy: -1.163 local terms energy: -196.925117 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -38.644 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: 13 Temperature: 1.000000 Total energy: -446.993459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.993459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.993459 (E_RNA) where: Base-Base interactions energy: -263.687 where: short stacking energy: -132.913 Base-Backbone interact. energy: -1.168 local terms energy: -182.138407 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -477.281253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281253 (E_RNA) where: Base-Base interactions energy: -286.318 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.064 local terms energy: -190.899483 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -240.806557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.806557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.806557 (E_RNA) where: Base-Base interactions energy: -104.056 where: short stacking energy: -76.660 Base-Backbone interact. energy: -1.996 local terms energy: -134.754307 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -238.922743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.922743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.922743 (E_RNA) where: Base-Base interactions energy: -88.431 where: short stacking energy: -73.632 Base-Backbone interact. energy: 1.407 local terms energy: -151.899293 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -206.408327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.408327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.408327 (E_RNA) where: Base-Base interactions energy: -75.532 where: short stacking energy: -61.581 Base-Backbone interact. energy: 2.763 local terms energy: -133.639686 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -201.066778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.066778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.066778 (E_RNA) where: Base-Base interactions energy: -75.942 where: short stacking energy: -60.008 Base-Backbone interact. energy: -1.705 local terms energy: -123.420144 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -172.897834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.897834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.897834 (E_RNA) where: Base-Base interactions energy: -51.524 where: short stacking energy: -36.960 Base-Backbone interact. energy: -1.844 local terms energy: -119.529860 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: 3.857 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -170.953237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.953237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.953237 (E_RNA) where: Base-Base interactions energy: -48.192 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.566 local terms energy: -122.195434 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -517.788860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.788860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.788860 (E_RNA) where: Base-Base interactions energy: -310.923 where: short stacking energy: -155.193 Base-Backbone interact. energy: 1.769 local terms energy: -208.635249 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -43.827 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -447.667326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.667326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.667326 (E_RNA) where: Base-Base interactions energy: -261.973 where: short stacking energy: -134.464 Base-Backbone interact. energy: -2.026 local terms energy: -183.668586 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -26.538 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -538.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408169 (E_RNA) where: Base-Base interactions energy: -330.358 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.626 local terms energy: -207.424775 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -377.866923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.866923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.866923 (E_RNA) where: Base-Base interactions energy: -206.401 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.238 local terms energy: -171.228090 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -282.669401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.669401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.669401 (E_RNA) where: Base-Base interactions energy: -133.178 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.248 local terms energy: -149.243429 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -229.908360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.908360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.908360 (E_RNA) where: Base-Base interactions energy: -110.084 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.995 local terms energy: -118.828776 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -7.601 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -204.903338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.903338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.903338 (E_RNA) where: Base-Base interactions energy: -76.498 where: short stacking energy: -47.729 Base-Backbone interact. energy: -1.245 local terms energy: -127.159825 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: 5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -189.561271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.561271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.561271 (E_RNA) where: Base-Base interactions energy: -67.569 where: short stacking energy: -54.556 Base-Backbone interact. energy: -0.278 local terms energy: -121.713638 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: 3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -186.433638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.433638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.433638 (E_RNA) where: Base-Base interactions energy: -70.285 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.205 local terms energy: -115.944078 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: 0.151 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: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -172.058619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.058619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.058619 (E_RNA) where: Base-Base interactions energy: -59.844 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.212 local terms energy: -112.001951 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -2.924 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -486.597397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.597397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.597397 (E_RNA) where: Base-Base interactions energy: -292.629 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.314 local terms energy: -193.654224 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -577.073142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.073142 (E_RNA) where: Base-Base interactions energy: -373.723 where: short stacking energy: -176.795 Base-Backbone interact. energy: 1.348 local terms energy: -204.698066 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -422.183132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.183132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.183132 (E_RNA) where: Base-Base interactions energy: -243.627 where: short stacking energy: -124.148 Base-Backbone interact. energy: -1.180 local terms energy: -177.376449 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -30.933 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: 15 Temperature: 1.050000 Total energy: -402.833133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.833133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.833133 (E_RNA) where: Base-Base interactions energy: -245.728 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.059 local terms energy: -157.046300 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -28.363 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: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -304.091190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.091190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.091190 (E_RNA) where: Base-Base interactions energy: -140.001 where: short stacking energy: -79.255 Base-Backbone interact. energy: -0.308 local terms energy: -163.782395 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -232.878207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.878207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.878207 (E_RNA) where: Base-Base interactions energy: -95.188 where: short stacking energy: -73.527 Base-Backbone interact. energy: -2.425 local terms energy: -135.265737 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -6.220 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: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -228.782222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.782222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.782222 (E_RNA) where: Base-Base interactions energy: -97.593 where: short stacking energy: -68.623 Base-Backbone interact. energy: -1.791 local terms energy: -129.399054 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -189.740822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.740822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.740822 (E_RNA) where: Base-Base interactions energy: -60.283 where: short stacking energy: -53.488 Base-Backbone interact. energy: -0.036 local terms energy: -129.421274 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -174.871946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.871946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.871946 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -43.598 Base-Backbone interact. energy: 0.524 local terms energy: -127.452652 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: 2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -171.633080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.633080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.633080 (E_RNA) where: Base-Base interactions energy: -61.861 where: short stacking energy: -51.167 Base-Backbone interact. energy: -2.492 local terms energy: -107.279876 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -581.663256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.663256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663256 (E_RNA) where: Base-Base interactions energy: -375.588 where: short stacking energy: -180.059 Base-Backbone interact. energy: -0.147 local terms energy: -205.927568 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -53.895 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -450.893722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.893722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.893722 (E_RNA) where: Base-Base interactions energy: -263.619 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.411 local terms energy: -186.863255 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -43.116 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: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -406.075744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.075744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.075744 (E_RNA) where: Base-Base interactions energy: -246.752 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.229 local terms energy: -159.094296 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -16.388 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -403.325027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.325027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.325027 (E_RNA) where: Base-Base interactions energy: -227.147 where: short stacking energy: -116.541 Base-Backbone interact. energy: -2.746 local terms energy: -173.431904 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -262.853566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.853566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.853566 (E_RNA) where: Base-Base interactions energy: -103.271 where: short stacking energy: -72.705 Base-Backbone interact. energy: -2.064 local terms energy: -157.518388 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -12.057 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -249.374636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.374636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.374636 (E_RNA) where: Base-Base interactions energy: -112.967 where: short stacking energy: -57.255 Base-Backbone interact. energy: -0.592 local terms energy: -135.814744 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -0.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -209.810767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.810767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.810767 (E_RNA) where: Base-Base interactions energy: -79.000 where: short stacking energy: -70.891 Base-Backbone interact. energy: 1.007 local terms energy: -131.817360 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -198.866540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.866540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.866540 (E_RNA) where: Base-Base interactions energy: -76.578 where: short stacking energy: -51.428 Base-Backbone interact. energy: 0.749 local terms energy: -123.037096 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -173.599218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.599218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.599218 (E_RNA) where: Base-Base interactions energy: -59.724 where: short stacking energy: -53.314 Base-Backbone interact. energy: -1.613 local terms energy: -112.262096 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -175.113825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.113825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.113825 (E_RNA) where: Base-Base interactions energy: -73.376 where: short stacking energy: -62.110 Base-Backbone interact. energy: 3.078 local terms energy: -104.815578 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -612.469821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.469821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.469821 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -195.964 Base-Backbone interact. energy: 0.211 local terms energy: -214.938757 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -56.658 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -508.648917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.648917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648917 (E_RNA) where: Base-Base interactions energy: -316.079 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.511 local terms energy: -192.058136 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -404.926926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.926926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.926926 (E_RNA) where: Base-Base interactions energy: -228.631 where: short stacking energy: -112.228 Base-Backbone interact. energy: 0.176 local terms energy: -176.471680 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -365.361548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.361548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.361548 (E_RNA) where: Base-Base interactions energy: -201.986 where: short stacking energy: -92.555 Base-Backbone interact. energy: -0.598 local terms energy: -162.778068 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -27.185 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -282.810630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.810630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.810630 (E_RNA) where: Base-Base interactions energy: -120.202 where: short stacking energy: -90.987 Base-Backbone interact. energy: 2.254 local terms energy: -164.863168 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -16.617 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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -283.029535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.029535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.029535 (E_RNA) where: Base-Base interactions energy: -134.301 where: short stacking energy: -83.512 Base-Backbone interact. energy: -1.255 local terms energy: -147.474183 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -14.907 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -213.301359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.301359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.301359 (E_RNA) where: Base-Base interactions energy: -85.182 where: short stacking energy: -77.322 Base-Backbone interact. energy: 1.857 local terms energy: -129.975947 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: 1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -193.725571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.725571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.725571 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -56.816 Base-Backbone interact. energy: -0.797 local terms energy: -133.455696 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -198.144239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.144239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.144239 (E_RNA) where: Base-Base interactions energy: -80.225 where: short stacking energy: -47.514 Base-Backbone interact. energy: 1.690 local terms energy: -119.609555 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -5.583 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -187.457049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.457049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.457049 (E_RNA) where: Base-Base interactions energy: -53.323 where: short stacking energy: -44.654 Base-Backbone interact. energy: 1.340 local terms energy: -135.473508 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -607.972967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.972967 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -190.085 Base-Backbone interact. energy: -0.002 local terms energy: -211.791181 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -57.361 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -513.491586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.491586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.491586 (E_RNA) where: Base-Base interactions energy: -323.997 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.602 local terms energy: -188.893182 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -41.640 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -389.049160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.049160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.049160 (E_RNA) where: Base-Base interactions energy: -210.444 where: short stacking energy: -121.572 Base-Backbone interact. energy: -1.114 local terms energy: -177.491328 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -370.774590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.774590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.774590 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -101.104 Base-Backbone interact. energy: 1.463 local terms energy: -173.512888 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -263.638866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.638866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.638866 (E_RNA) where: Base-Base interactions energy: -110.876 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.277 local terms energy: -152.485894 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -237.363076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.363076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.363076 (E_RNA) where: Base-Base interactions energy: -73.981 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.185 local terms energy: -163.197182 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -229.097644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.097644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.097644 (E_RNA) where: Base-Base interactions energy: -81.703 where: short stacking energy: -66.160 Base-Backbone interact. energy: 0.664 local terms energy: -148.058523 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -12.677 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: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -189.023319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.023319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.023319 (E_RNA) where: Base-Base interactions energy: -66.731 where: short stacking energy: -58.765 Base-Backbone interact. energy: 0.729 local terms energy: -123.021183 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -168.913714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.913714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.913714 (E_RNA) where: Base-Base interactions energy: -51.838 where: short stacking energy: -42.242 Base-Backbone interact. energy: -0.570 local terms energy: -116.506094 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: 3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -177.843489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.843489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.843489 (E_RNA) where: Base-Base interactions energy: -52.405 where: short stacking energy: -48.114 Base-Backbone interact. energy: -1.039 local terms energy: -124.399915 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: 2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -613.664999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.664999 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -183.890 Base-Backbone interact. energy: -0.165 local terms energy: -206.797169 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -537.329416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.329416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.329416 (E_RNA) where: Base-Base interactions energy: -338.903 where: short stacking energy: -167.665 Base-Backbone interact. energy: 1.224 local terms energy: -199.649907 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -430.310631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.310631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.310631 (E_RNA) where: Base-Base interactions energy: -258.769 where: short stacking energy: -140.902 Base-Backbone interact. energy: -1.410 local terms energy: -170.131693 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -353.683759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.683759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.683759 (E_RNA) where: Base-Base interactions energy: -186.273 where: short stacking energy: -104.987 Base-Backbone interact. energy: -3.113 local terms energy: -164.298042 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -305.972976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.972976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.972976 (E_RNA) where: Base-Base interactions energy: -150.378 where: short stacking energy: -78.528 Base-Backbone interact. energy: -1.915 local terms energy: -153.679742 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -236.294236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.294236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.294236 (E_RNA) where: Base-Base interactions energy: -87.918 where: short stacking energy: -83.733 Base-Backbone interact. energy: 0.825 local terms energy: -149.200647 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -208.717911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.717911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.717911 (E_RNA) where: Base-Base interactions energy: -59.776 where: short stacking energy: -58.572 Base-Backbone interact. energy: -1.081 local terms energy: -147.861672 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -0.231 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -193.646456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.646456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.646456 (E_RNA) where: Base-Base interactions energy: -53.113 where: short stacking energy: -35.309 Base-Backbone interact. energy: 0.101 local terms energy: -140.634136 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -170.458766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.458766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.458766 (E_RNA) where: Base-Base interactions energy: -53.625 where: short stacking energy: -38.990 Base-Backbone interact. energy: -2.350 local terms energy: -114.483203 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: 3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -163.392095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.392095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.392095 (E_RNA) where: Base-Base interactions energy: -64.057 where: short stacking energy: -44.469 Base-Backbone interact. energy: 0.131 local terms energy: -99.466371 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -613.209614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.209614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.209614 (E_RNA) where: Base-Base interactions energy: -390.308 where: short stacking energy: -200.925 Base-Backbone interact. energy: 1.195 local terms energy: -224.096692 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -59.400 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -520.178300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.178300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178300 (E_RNA) where: Base-Base interactions energy: -321.781 where: short stacking energy: -156.669 Base-Backbone interact. energy: -1.836 local terms energy: -196.561093 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -36.640 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -443.584953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.584953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.584953 (E_RNA) where: Base-Base interactions energy: -259.439 where: short stacking energy: -138.376 Base-Backbone interact. energy: 0.143 local terms energy: -184.289459 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -347.809186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.809186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.809186 (E_RNA) where: Base-Base interactions energy: -197.673 where: short stacking energy: -95.732 Base-Backbone interact. energy: 3.217 local terms energy: -153.353159 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -281.911592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.911592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.911592 (E_RNA) where: Base-Base interactions energy: -124.979 where: short stacking energy: -69.341 Base-Backbone interact. energy: 1.611 local terms energy: -158.543433 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -253.884127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.884127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.884127 (E_RNA) where: Base-Base interactions energy: -107.323 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.798 local terms energy: -145.763123 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -244.131229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.131229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.131229 (E_RNA) where: Base-Base interactions energy: -127.833 where: short stacking energy: -66.532 Base-Backbone interact. energy: -1.681 local terms energy: -114.617088 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -10.283 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: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -189.956106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.956106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.956106 (E_RNA) where: Base-Base interactions energy: -63.495 where: short stacking energy: -58.697 Base-Backbone interact. energy: -0.561 local terms energy: -125.899514 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -186.148917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.148917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.148917 (E_RNA) where: Base-Base interactions energy: -60.666 where: short stacking energy: -45.335 Base-Backbone interact. energy: -0.714 local terms energy: -124.768287 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -175.326771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.326771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.326771 (E_RNA) where: Base-Base interactions energy: -55.239 where: short stacking energy: -51.722 Base-Backbone interact. energy: -0.840 local terms energy: -119.247837 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -4.943 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: 21 Temperature: 0.900000 Total energy: -615.847065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.847065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.847065 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -187.229 Base-Backbone interact. energy: 0.110 local terms energy: -220.930724 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -63.398 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -512.160369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.160369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.160369 (E_RNA) where: Base-Base interactions energy: -333.335 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.225 local terms energy: -178.599994 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -40.354 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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -452.565290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.565290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.565290 (E_RNA) where: Base-Base interactions energy: -285.680 where: short stacking energy: -126.280 Base-Backbone interact. energy: -1.282 local terms energy: -165.603321 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -359.062819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.062819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.062819 (E_RNA) where: Base-Base interactions energy: -200.888 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.407 local terms energy: -157.767635 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -366.361790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.361790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.361790 (E_RNA) where: Base-Base interactions energy: -213.842 where: short stacking energy: -113.195 Base-Backbone interact. energy: 2.588 local terms energy: -155.107269 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -237.997788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.997788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.997788 (E_RNA) where: Base-Base interactions energy: -84.160 where: short stacking energy: -59.969 Base-Backbone interact. energy: -0.266 local terms energy: -153.571605 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -236.998152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.998152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.998152 (E_RNA) where: Base-Base interactions energy: -106.959 where: short stacking energy: -59.180 Base-Backbone interact. energy: -0.908 local terms energy: -129.131454 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -219.215189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.215189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.215189 (E_RNA) where: Base-Base interactions energy: -84.838 where: short stacking energy: -54.944 Base-Backbone interact. energy: -0.178 local terms energy: -134.198482 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -208.397956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.397956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.397956 (E_RNA) where: Base-Base interactions energy: -92.692 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.494 local terms energy: -115.212189 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -180.786021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.786021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.786021 (E_RNA) where: Base-Base interactions energy: -50.012 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.702 local terms energy: -130.071099 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -625.554145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.554145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.554145 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -184.174 Base-Backbone interact. energy: -0.263 local terms energy: -233.533117 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -540.074924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.074924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.074924 (E_RNA) where: Base-Base interactions energy: -344.340 where: short stacking energy: -169.890 Base-Backbone interact. energy: 0.931 local terms energy: -196.666207 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -463.005641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.005641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.005641 (E_RNA) where: Base-Base interactions energy: -293.857 where: short stacking energy: -108.849 Base-Backbone interact. energy: 0.008 local terms energy: -169.156619 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -32.889 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: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -376.839164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.839164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.839164 (E_RNA) where: Base-Base interactions energy: -215.830 where: short stacking energy: -117.867 Base-Backbone interact. energy: -1.801 local terms energy: -159.207993 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -366.414577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414577 (E_RNA) where: Base-Base interactions energy: -206.943 where: short stacking energy: -101.653 Base-Backbone interact. energy: -1.453 local terms energy: -158.018823 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -221.413937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.413937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.413937 (E_RNA) where: Base-Base interactions energy: -83.863 where: short stacking energy: -58.309 Base-Backbone interact. energy: -1.037 local terms energy: -136.514300 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.555 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: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -214.506983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.506983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.506983 (E_RNA) where: Base-Base interactions energy: -86.177 where: short stacking energy: -52.608 Base-Backbone interact. energy: 0.948 local terms energy: -129.277884 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -2.211 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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -183.276064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.276064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.276064 (E_RNA) where: Base-Base interactions energy: -67.627 where: short stacking energy: -46.584 Base-Backbone interact. energy: -1.150 local terms energy: -114.498366 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: 3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -175.519408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.519408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.519408 (E_RNA) where: Base-Base interactions energy: -72.056 where: short stacking energy: -43.024 Base-Backbone interact. energy: 2.031 local terms energy: -105.494402 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: 9.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -160.990959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.990959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.990959 (E_RNA) where: Base-Base interactions energy: -36.617 where: short stacking energy: -32.546 Base-Backbone interact. energy: -1.821 local terms energy: -122.552778 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: 9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -631.818936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.818936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.818936 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -191.966 Base-Backbone interact. energy: -1.770 local terms energy: -230.492872 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -60.762 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -557.346158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.346158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346158 (E_RNA) where: Base-Base interactions energy: -372.194 where: short stacking energy: -152.086 Base-Backbone interact. energy: -1.163 local terms energy: -183.989166 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -447.337699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.337699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337699 (E_RNA) where: Base-Base interactions energy: -276.660 where: short stacking energy: -132.630 Base-Backbone interact. energy: 1.776 local terms energy: -172.453281 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -428.637956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.637956 (E_RNA) where: Base-Base interactions energy: -266.638 where: short stacking energy: -116.249 Base-Backbone interact. energy: -1.648 local terms energy: -160.352048 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -374.144212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.144212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.144212 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -104.532 Base-Backbone interact. energy: 2.296 local terms energy: -158.205191 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -18.314 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: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -216.106787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.106787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.106787 (E_RNA) where: Base-Base interactions energy: -83.201 where: short stacking energy: -54.841 Base-Backbone interact. energy: -1.352 local terms energy: -131.552964 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: 5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -212.825049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.825049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.825049 (E_RNA) where: Base-Base interactions energy: -89.384 where: short stacking energy: -60.534 Base-Backbone interact. energy: -0.012 local terms energy: -123.429276 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -28.404 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: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -186.202329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.202329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.202329 (E_RNA) where: Base-Base interactions energy: -71.820 where: short stacking energy: -66.971 Base-Backbone interact. energy: 0.102 local terms energy: -114.484929 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: 6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -190.054547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.054547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.054547 (E_RNA) where: Base-Base interactions energy: -83.541 where: short stacking energy: -74.769 Base-Backbone interact. energy: -1.496 local terms energy: -105.017606 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -6.584 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: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -169.042518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.042518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.042518 (E_RNA) where: Base-Base interactions energy: -47.630 where: short stacking energy: -37.839 Base-Backbone interact. energy: -0.478 local terms energy: -120.934058 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: 0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -617.569764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.569764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.569764 (E_RNA) where: Base-Base interactions energy: -394.355 where: short stacking energy: -182.316 Base-Backbone interact. energy: -0.117 local terms energy: -223.098180 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -56.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -542.587366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.587366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587366 (E_RNA) where: Base-Base interactions energy: -353.852 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.313 local terms energy: -188.422482 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -25.824 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -482.453561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.453561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.453561 (E_RNA) where: Base-Base interactions energy: -301.894 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.770 local terms energy: -179.789738 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -421.488721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.488721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.488721 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.750 local terms energy: -168.964764 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -376.160814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.160814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.160814 (E_RNA) where: Base-Base interactions energy: -227.005 where: short stacking energy: -103.492 Base-Backbone interact. energy: 0.278 local terms energy: -149.433831 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -231.279014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.279014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.279014 (E_RNA) where: Base-Base interactions energy: -93.209 where: short stacking energy: -66.986 Base-Backbone interact. energy: 0.137 local terms energy: -138.206847 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -15.617 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -224.553658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.553658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.553658 (E_RNA) where: Base-Base interactions energy: -99.086 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.507 local terms energy: -124.960602 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -7.749 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -210.285227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.285227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.285227 (E_RNA) where: Base-Base interactions energy: -83.731 where: short stacking energy: -64.470 Base-Backbone interact. energy: 0.554 local terms energy: -127.108429 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -191.551366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.551366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.551366 (E_RNA) where: Base-Base interactions energy: -82.776 where: short stacking energy: -35.663 Base-Backbone interact. energy: 0.885 local terms energy: -109.660241 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: 12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -160.733910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.733910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.733910 (E_RNA) where: Base-Base interactions energy: -45.036 where: short stacking energy: -37.144 Base-Backbone interact. energy: -0.736 local terms energy: -114.961885 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -616.561483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.561483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.561483 (E_RNA) where: Base-Base interactions energy: -388.323 where: short stacking energy: -191.791 Base-Backbone interact. energy: -0.412 local terms energy: -227.827260 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -62.067 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -521.473117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.473117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.473117 (E_RNA) where: Base-Base interactions energy: -332.302 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.695 local terms energy: -188.475294 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -528.708263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.708263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.708263 (E_RNA) where: Base-Base interactions energy: -344.531 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.359 local terms energy: -183.818277 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -384.877435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.877435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.877435 (E_RNA) where: Base-Base interactions energy: -230.567 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.148 local terms energy: -154.161984 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -411.539819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.539819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.539819 (E_RNA) where: Base-Base interactions energy: -250.312 where: short stacking energy: -123.360 Base-Backbone interact. energy: -0.452 local terms energy: -160.775651 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -237.862301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.862301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.862301 (E_RNA) where: Base-Base interactions energy: -95.271 where: short stacking energy: -71.057 Base-Backbone interact. energy: -0.724 local terms energy: -141.866700 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -219.385670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.385670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.385670 (E_RNA) where: Base-Base interactions energy: -93.540 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.138 local terms energy: -125.707696 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -204.202862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.202862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.202862 (E_RNA) where: Base-Base interactions energy: -90.698 where: short stacking energy: -62.998 Base-Backbone interact. energy: -1.268 local terms energy: -112.236779 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -177.180182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.180182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.180182 (E_RNA) where: Base-Base interactions energy: -61.435 where: short stacking energy: -31.474 Base-Backbone interact. energy: -1.477 local terms energy: -114.268063 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: 7.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -177.403774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.403774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.403774 (E_RNA) where: Base-Base interactions energy: -67.864 where: short stacking energy: -56.735 Base-Backbone interact. energy: -0.261 local terms energy: -109.279209 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -616.253878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.253878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.253878 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -197.897 Base-Backbone interact. energy: -0.241 local terms energy: -217.147751 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -527.051477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.051477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051477 (E_RNA) where: Base-Base interactions energy: -334.238 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.721 local terms energy: -192.092010 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -522.725234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.725234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.725234 (E_RNA) where: Base-Base interactions energy: -318.430 where: short stacking energy: -143.789 Base-Backbone interact. energy: 0.582 local terms energy: -204.877961 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -359.487981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.487981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.487981 (E_RNA) where: Base-Base interactions energy: -202.330 where: short stacking energy: -98.535 Base-Backbone interact. energy: 0.264 local terms energy: -157.421564 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -396.426072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.426072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.426072 (E_RNA) where: Base-Base interactions energy: -221.214 where: short stacking energy: -111.131 Base-Backbone interact. energy: -0.501 local terms energy: -174.710824 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -235.154871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.154871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.154871 (E_RNA) where: Base-Base interactions energy: -103.914 where: short stacking energy: -69.272 Base-Backbone interact. energy: -0.005 local terms energy: -131.235361 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -200.069087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.069087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.069087 (E_RNA) where: Base-Base interactions energy: -76.347 where: short stacking energy: -43.681 Base-Backbone interact. energy: 0.238 local terms energy: -123.960471 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: 8.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -212.126011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.126011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.126011 (E_RNA) where: Base-Base interactions energy: -80.703 where: short stacking energy: -50.895 Base-Backbone interact. energy: -0.188 local terms energy: -131.235127 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -196.137351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.137351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.137351 (E_RNA) where: Base-Base interactions energy: -76.662 where: short stacking energy: -48.849 Base-Backbone interact. energy: -1.175 local terms energy: -118.300402 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: 3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -176.957509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.957509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.957509 (E_RNA) where: Base-Base interactions energy: -56.113 where: short stacking energy: -29.808 Base-Backbone interact. energy: 3.350 local terms energy: -124.194450 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: 15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -623.473980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.473980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.473980 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -195.385 Base-Backbone interact. energy: -0.216 local terms energy: -230.181348 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -534.814203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.814203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.814203 (E_RNA) where: Base-Base interactions energy: -332.674 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.354 local terms energy: -201.785874 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -40.743 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -490.833127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.833127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.833127 (E_RNA) where: Base-Base interactions energy: -329.848 where: short stacking energy: -134.967 Base-Backbone interact. energy: 2.448 local terms energy: -163.433612 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -428.883935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.883935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.883935 (E_RNA) where: Base-Base interactions energy: -265.758 where: short stacking energy: -123.841 Base-Backbone interact. energy: -0.289 local terms energy: -162.837165 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -29.083 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: 27 Temperature: 1.100000 Total energy: -352.277384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.277384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.277384 (E_RNA) where: Base-Base interactions energy: -200.433 where: short stacking energy: -88.583 Base-Backbone interact. energy: -0.668 local terms energy: -151.176639 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -270.964847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.964847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.964847 (E_RNA) where: Base-Base interactions energy: -135.767 where: short stacking energy: -86.652 Base-Backbone interact. energy: -0.753 local terms energy: -134.444388 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -217.686304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.686304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.686304 (E_RNA) where: Base-Base interactions energy: -81.348 where: short stacking energy: -67.907 Base-Backbone interact. energy: 0.959 local terms energy: -137.297170 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -189.675427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.675427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.675427 (E_RNA) where: Base-Base interactions energy: -67.069 where: short stacking energy: -60.099 Base-Backbone interact. energy: -1.683 local terms energy: -120.923482 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -12.963 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: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -178.072651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.072651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.072651 (E_RNA) where: Base-Base interactions energy: -59.144 where: short stacking energy: -44.942 Base-Backbone interact. energy: -2.191 local terms energy: -116.737950 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -14.707 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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -166.344749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.344749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.344749 (E_RNA) where: Base-Base interactions energy: -42.666 where: short stacking energy: -43.752 Base-Backbone interact. energy: 0.895 local terms energy: -124.573472 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -616.424786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.424786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.424786 (E_RNA) where: Base-Base interactions energy: -399.509 where: short stacking energy: -184.491 Base-Backbone interact. energy: 1.809 local terms energy: -218.725311 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -63.573 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -555.328135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.328135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328135 (E_RNA) where: Base-Base interactions energy: -335.856 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.184 local terms energy: -219.288456 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -47.382 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -466.567426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.567426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.567426 (E_RNA) where: Base-Base interactions energy: -293.160 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.568 local terms energy: -172.840403 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -32.096 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -424.237793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.237793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.237793 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -102.191 Base-Backbone interact. energy: -2.388 local terms energy: -166.824057 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -409.041361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.041361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.041361 (E_RNA) where: Base-Base interactions energy: -232.706 where: short stacking energy: -119.609 Base-Backbone interact. energy: 0.037 local terms energy: -176.372924 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -18.484 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -272.317164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.317164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.317164 (E_RNA) where: Base-Base interactions energy: -144.425 where: short stacking energy: -80.463 Base-Backbone interact. energy: 0.696 local terms energy: -128.588723 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -24.805 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -207.856931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.856931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.856931 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -50.766 Base-Backbone interact. energy: -0.146 local terms energy: -137.173672 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -1.815 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: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -203.157667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.157667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.157667 (E_RNA) where: Base-Base interactions energy: -81.956 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.959 local terms energy: -120.242565 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -182.258987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.258987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.258987 (E_RNA) where: Base-Base interactions energy: -62.867 where: short stacking energy: -46.355 Base-Backbone interact. energy: -1.060 local terms energy: -118.332270 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -12.292 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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -183.643194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.643194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.643194 (E_RNA) where: Base-Base interactions energy: -62.794 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.695 local terms energy: -120.154422 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: 6.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -625.095226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.095226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.095226 (E_RNA) where: Base-Base interactions energy: -397.090 where: short stacking energy: -203.268 Base-Backbone interact. energy: -0.071 local terms energy: -227.934491 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -70.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -542.361431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.361431 (E_RNA) where: Base-Base interactions energy: -347.414 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.477 local terms energy: -194.470035 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -475.883916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.883916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.883916 (E_RNA) where: Base-Base interactions energy: -297.261 where: short stacking energy: -134.858 Base-Backbone interact. energy: 1.148 local terms energy: -179.771190 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -438.325766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.325766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.325766 (E_RNA) where: Base-Base interactions energy: -261.054 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.261 local terms energy: -177.010630 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -398.007311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.007311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.007311 (E_RNA) where: Base-Base interactions energy: -221.976 where: short stacking energy: -103.779 Base-Backbone interact. energy: -2.218 local terms energy: -173.812808 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -253.341922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.341922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.341922 (E_RNA) where: Base-Base interactions energy: -94.974 where: short stacking energy: -68.112 Base-Backbone interact. energy: 0.455 local terms energy: -158.822028 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -206.905742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.905742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.905742 (E_RNA) where: Base-Base interactions energy: -70.802 where: short stacking energy: -53.755 Base-Backbone interact. energy: 1.156 local terms energy: -137.259905 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -203.427806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.427806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.427806 (E_RNA) where: Base-Base interactions energy: -63.381 where: short stacking energy: -57.208 Base-Backbone interact. energy: 0.067 local terms energy: -140.114422 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: 5.538 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -186.734054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.734054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.734054 (E_RNA) where: Base-Base interactions energy: -70.239 where: short stacking energy: -55.864 Base-Backbone interact. energy: 1.522 local terms energy: -118.017091 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: 2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -184.144595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.144595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.144595 (E_RNA) where: Base-Base interactions energy: -81.800 where: short stacking energy: -43.541 Base-Backbone interact. energy: -1.331 local terms energy: -101.014166 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: 3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -619.568034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.568034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.568034 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -200.429 Base-Backbone interact. energy: -0.040 local terms energy: -227.518914 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -542.485479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.485479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.485479 (E_RNA) where: Base-Base interactions energy: -337.072 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.654 local terms energy: -204.758944 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -53.978 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -484.449665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.449665 (E_RNA) where: Base-Base interactions energy: -307.398 where: short stacking energy: -136.775 Base-Backbone interact. energy: -2.249 local terms energy: -174.802060 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -410.897327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.897327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.897327 (E_RNA) where: Base-Base interactions energy: -235.632 where: short stacking energy: -121.832 Base-Backbone interact. energy: -0.725 local terms energy: -174.540093 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -411.917716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.917716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.917716 (E_RNA) where: Base-Base interactions energy: -237.126 where: short stacking energy: -107.185 Base-Backbone interact. energy: 1.628 local terms energy: -176.419307 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -29.748 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -275.339734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.339734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.339734 (E_RNA) where: Base-Base interactions energy: -125.304 where: short stacking energy: -66.821 Base-Backbone interact. energy: 1.119 local terms energy: -151.154708 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -203.991227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.991227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.991227 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -53.075 Base-Backbone interact. energy: -1.073 local terms energy: -133.639712 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -25.693 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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -191.713417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.713417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.713417 (E_RNA) where: Base-Base interactions energy: -63.259 where: short stacking energy: -35.144 Base-Backbone interact. energy: -1.112 local terms energy: -127.342766 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -175.979889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.979889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.979889 (E_RNA) where: Base-Base interactions energy: -54.836 where: short stacking energy: -45.008 Base-Backbone interact. energy: -0.220 local terms energy: -120.924670 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -169.419748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.419748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.419748 (E_RNA) where: Base-Base interactions energy: -65.141 where: short stacking energy: -56.204 Base-Backbone interact. energy: -0.715 local terms energy: -103.563963 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -630.191724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.191724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.191724 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -204.214 Base-Backbone interact. energy: -0.362 local terms energy: -219.249383 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -61.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -544.138770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.138770 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -161.405 Base-Backbone interact. energy: 1.766 local terms energy: -203.269338 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -508.356155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.356155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.356155 (E_RNA) where: Base-Base interactions energy: -335.025 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.697 local terms energy: -172.633899 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -436.812198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.812198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.812198 (E_RNA) where: Base-Base interactions energy: -248.695 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.578 local terms energy: -187.539647 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -44.522 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -369.696410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.696410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696410 (E_RNA) where: Base-Base interactions energy: -195.676 where: short stacking energy: -92.156 Base-Backbone interact. energy: -1.073 local terms energy: -172.947466 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -277.644644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.644644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.644644 (E_RNA) where: Base-Base interactions energy: -125.790 where: short stacking energy: -79.214 Base-Backbone interact. energy: -0.533 local terms energy: -151.321771 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -222.632742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.632742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.632742 (E_RNA) where: Base-Base interactions energy: -104.865 where: short stacking energy: -55.651 Base-Backbone interact. energy: -0.932 local terms energy: -116.835898 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -185.266623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.266623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.266623 (E_RNA) where: Base-Base interactions energy: -47.844 where: short stacking energy: -46.807 Base-Backbone interact. energy: -0.393 local terms energy: -137.030367 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -175.925216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.925216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.925216 (E_RNA) where: Base-Base interactions energy: -54.138 where: short stacking energy: -45.116 Base-Backbone interact. energy: -0.487 local terms energy: -121.300244 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: 7.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -158.363761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.363761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.363761 (E_RNA) where: Base-Base interactions energy: -59.436 where: short stacking energy: -50.578 Base-Backbone interact. energy: 2.470 local terms energy: -101.398251 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -633.769943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.769943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.769943 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -192.833 Base-Backbone interact. energy: -0.070 local terms energy: -228.516237 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -578.527564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.527564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527564 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.119 local terms energy: -202.281326 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -505.822686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.822686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.822686 (E_RNA) where: Base-Base interactions energy: -332.072 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.260 local terms energy: -172.490797 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -445.491856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.491856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.491856 (E_RNA) where: Base-Base interactions energy: -254.919 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.427 local terms energy: -190.145243 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -307.763824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.763824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.763824 (E_RNA) where: Base-Base interactions energy: -162.889 where: short stacking energy: -78.012 Base-Backbone interact. energy: 0.243 local terms energy: -145.117687 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -226.622732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.622732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.622732 (E_RNA) where: Base-Base interactions energy: -83.513 where: short stacking energy: -58.283 Base-Backbone interact. energy: -2.012 local terms energy: -141.098273 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -217.898827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.898827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.898827 (E_RNA) where: Base-Base interactions energy: -91.889 where: short stacking energy: -57.637 Base-Backbone interact. energy: -0.404 local terms energy: -125.605128 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: 0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -181.961278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.961278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.961278 (E_RNA) where: Base-Base interactions energy: -58.948 where: short stacking energy: -40.747 Base-Backbone interact. energy: -0.381 local terms energy: -122.632583 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: 4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -173.489979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.489979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.489979 (E_RNA) where: Base-Base interactions energy: -54.421 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.586 local terms energy: -118.482679 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: 4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -178.407431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.407431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.407431 (E_RNA) where: Base-Base interactions energy: -55.214 where: short stacking energy: -40.873 Base-Backbone interact. energy: -0.739 local terms energy: -122.454387 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -630.776497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.776497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.776497 (E_RNA) where: Base-Base interactions energy: -411.276 where: short stacking energy: -202.107 Base-Backbone interact. energy: -0.862 local terms energy: -218.638281 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -63.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -569.903975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903975 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.315 local terms energy: -204.792881 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -511.327426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.327426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327426 (E_RNA) where: Base-Base interactions energy: -323.166 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.153 local terms energy: -188.008487 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -440.301054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.301054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.301054 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -111.637 Base-Backbone interact. energy: 0.093 local terms energy: -183.734489 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -344.552726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.552726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.552726 (E_RNA) where: Base-Base interactions energy: -169.883 where: short stacking energy: -118.056 Base-Backbone interact. energy: -0.440 local terms energy: -174.230020 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -241.823041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.823041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.823041 (E_RNA) where: Base-Base interactions energy: -99.055 where: short stacking energy: -82.490 Base-Backbone interact. energy: -0.662 local terms energy: -142.105710 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -217.842438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.842438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.842438 (E_RNA) where: Base-Base interactions energy: -102.071 where: short stacking energy: -56.010 Base-Backbone interact. energy: -0.556 local terms energy: -115.214920 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: 5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -186.947724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.947724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.947724 (E_RNA) where: Base-Base interactions energy: -68.422 where: short stacking energy: -54.131 Base-Backbone interact. energy: -0.501 local terms energy: -118.024727 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: 2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -194.240370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.240370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.240370 (E_RNA) where: Base-Base interactions energy: -82.683 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.443 local terms energy: -111.115116 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -2.125 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -180.411049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.411049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.411049 (E_RNA) where: Base-Base interactions energy: -56.129 where: short stacking energy: -43.686 Base-Backbone interact. energy: -1.071 local terms energy: -123.211689 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -537.169893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.169893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.169893 (E_RNA) where: Base-Base interactions energy: -332.768 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.959 local terms energy: -203.443236 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -608.283076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.283076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.283076 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -184.305 Base-Backbone interact. energy: -0.126 local terms energy: -212.355244 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -64.530 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -488.513390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.513390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.513390 (E_RNA) where: Base-Base interactions energy: -305.472 where: short stacking energy: -129.557 Base-Backbone interact. energy: -0.772 local terms energy: -182.268858 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -497.103507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.103507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.103507 (E_RNA) where: Base-Base interactions energy: -312.818 where: short stacking energy: -143.872 Base-Backbone interact. energy: -1.142 local terms energy: -183.144165 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -319.086478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.086478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.086478 (E_RNA) where: Base-Base interactions energy: -162.549 where: short stacking energy: -84.133 Base-Backbone interact. energy: 0.519 local terms energy: -157.055763 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -209.675945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.675945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.675945 (E_RNA) where: Base-Base interactions energy: -79.170 where: short stacking energy: -52.762 Base-Backbone interact. energy: 0.306 local terms energy: -130.812080 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.393 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -207.169585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.169585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.169585 (E_RNA) where: Base-Base interactions energy: -63.434 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.568 local terms energy: -143.167820 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -20.644 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: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -208.872259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.872259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.872259 (E_RNA) where: Base-Base interactions energy: -89.623 where: short stacking energy: -51.584 Base-Backbone interact. energy: -0.549 local terms energy: -118.700636 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -182.869639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.869639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.869639 (E_RNA) where: Base-Base interactions energy: -53.542 where: short stacking energy: -45.953 Base-Backbone interact. energy: -0.763 local terms energy: -128.565029 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: 5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -176.934217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.934217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.934217 (E_RNA) where: Base-Base interactions energy: -58.582 where: short stacking energy: -40.568 Base-Backbone interact. energy: -1.537 local terms energy: -116.815167 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: 12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -566.025972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025972 (E_RNA) where: Base-Base interactions energy: -351.925 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.355 local terms energy: -213.746264 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -604.072372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.072372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072372 (E_RNA) where: Base-Base interactions energy: -385.430 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.366 local terms energy: -218.276144 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -488.912850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.912850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.912850 (E_RNA) where: Base-Base interactions energy: -306.368 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.491 local terms energy: -182.053375 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -44.659 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: 35 Temperature: 1.050000 Total energy: -488.887825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.887825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.887825 (E_RNA) where: Base-Base interactions energy: -304.905 where: short stacking energy: -141.929 Base-Backbone interact. energy: -1.331 local terms energy: -182.651810 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -307.417752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.417752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.417752 (E_RNA) where: Base-Base interactions energy: -152.093 where: short stacking energy: -94.800 Base-Backbone interact. energy: -0.764 local terms energy: -154.560289 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -231.686321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.686321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.686321 (E_RNA) where: Base-Base interactions energy: -95.220 where: short stacking energy: -59.186 Base-Backbone interact. energy: 0.641 local terms energy: -137.107710 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: 3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -209.133928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.133928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.133928 (E_RNA) where: Base-Base interactions energy: -72.938 where: short stacking energy: -58.259 Base-Backbone interact. energy: 0.122 local terms energy: -136.318492 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -197.584765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.584765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.584765 (E_RNA) where: Base-Base interactions energy: -64.984 where: short stacking energy: -58.749 Base-Backbone interact. energy: -1.274 local terms energy: -131.326272 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -177.293784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.293784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.293784 (E_RNA) where: Base-Base interactions energy: -53.598 where: short stacking energy: -45.725 Base-Backbone interact. energy: -1.412 local terms energy: -122.284012 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: 2.687 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -177.038204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.038204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.038204 (E_RNA) where: Base-Base interactions energy: -62.133 where: short stacking energy: -49.917 Base-Backbone interact. energy: -0.454 local terms energy: -114.450724 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: 2.167 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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -620.154749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.154749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.154749 (E_RNA) where: Base-Base interactions energy: -386.468 where: short stacking energy: -192.260 Base-Backbone interact. energy: -0.641 local terms energy: -233.045550 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -68.379 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: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -521.067419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.067419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.067419 (E_RNA) where: Base-Base interactions energy: -325.558 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.746 local terms energy: -194.762517 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -512.901546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.901546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.901546 (E_RNA) where: Base-Base interactions energy: -330.589 where: short stacking energy: -139.390 Base-Backbone interact. energy: 0.319 local terms energy: -182.630725 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -499.328775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.328775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.328775 (E_RNA) where: Base-Base interactions energy: -304.536 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.114 local terms energy: -194.679407 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -47.836 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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -316.496598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.496598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.496598 (E_RNA) where: Base-Base interactions energy: -157.400 where: short stacking energy: -105.934 Base-Backbone interact. energy: -0.446 local terms energy: -158.650377 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -264.665373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.665373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.665373 (E_RNA) where: Base-Base interactions energy: -133.307 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.469 local terms energy: -130.889420 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -5.667 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -201.942637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.942637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.942637 (E_RNA) where: Base-Base interactions energy: -69.201 where: short stacking energy: -57.564 Base-Backbone interact. energy: -0.176 local terms energy: -132.565314 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: 5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -196.195634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.195634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.195634 (E_RNA) where: Base-Base interactions energy: -57.750 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.455 local terms energy: -137.990392 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: 1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -190.281579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.281579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.281579 (E_RNA) where: Base-Base interactions energy: -61.002 where: short stacking energy: -39.302 Base-Backbone interact. energy: -1.173 local terms energy: -128.106169 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: 3.313 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: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -183.738152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.738152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.738152 (E_RNA) where: Base-Base interactions energy: -70.684 where: short stacking energy: -65.132 Base-Backbone interact. energy: 0.160 local terms energy: -113.214296 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -625.480456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.480456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.480456 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -202.312 Base-Backbone interact. energy: -0.084 local terms energy: -231.064116 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -67.654 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: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -530.366967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366967 (E_RNA) where: Base-Base interactions energy: -319.394 where: short stacking energy: -158.936 Base-Backbone interact. energy: 0.909 local terms energy: -211.882227 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -55.982 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: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -520.812279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.812279 (E_RNA) where: Base-Base interactions energy: -309.471 where: short stacking energy: -136.320 Base-Backbone interact. energy: 1.812 local terms energy: -213.153678 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -511.469627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.469627 (E_RNA) where: Base-Base interactions energy: -319.272 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.346 local terms energy: -191.852545 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -45.117 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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -346.899295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.899295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.899295 (E_RNA) where: Base-Base interactions energy: -197.415 where: short stacking energy: -113.180 Base-Backbone interact. energy: 3.254 local terms energy: -152.738189 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -232.655177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.655177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.655177 (E_RNA) where: Base-Base interactions energy: -99.899 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.587 local terms energy: -132.168515 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: 7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -221.540356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.540356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.540356 (E_RNA) where: Base-Base interactions energy: -101.260 where: short stacking energy: -63.355 Base-Backbone interact. energy: -1.390 local terms energy: -118.890396 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -186.708125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.708125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.708125 (E_RNA) where: Base-Base interactions energy: -69.440 where: short stacking energy: -48.831 Base-Backbone interact. energy: 1.388 local terms energy: -118.656452 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: 0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -183.451717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.451717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.451717 (E_RNA) where: Base-Base interactions energy: -53.355 where: short stacking energy: -45.345 Base-Backbone interact. energy: -0.974 local terms energy: -129.122844 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: 3.024 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -168.938346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.938346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.938346 (E_RNA) where: Base-Base interactions energy: -67.294 where: short stacking energy: -21.617 Base-Backbone interact. energy: -0.430 local terms energy: -101.214247 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: 13.705 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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -625.750365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.750365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.750365 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -192.605 Base-Backbone interact. energy: -1.097 local terms energy: -218.041268 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -61.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -554.353250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.353250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353250 (E_RNA) where: Base-Base interactions energy: -343.968 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.881 local terms energy: -209.504495 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -45.874 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -531.358034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.358034 (E_RNA) where: Base-Base interactions energy: -338.167 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.716 local terms energy: -192.475304 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.472 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: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -474.765431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.765431 (E_RNA) where: Base-Base interactions energy: -308.270 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.289 local terms energy: -166.206582 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -298.218206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.218206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.218206 (E_RNA) where: Base-Base interactions energy: -143.964 where: short stacking energy: -85.380 Base-Backbone interact. energy: 0.334 local terms energy: -154.588505 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -281.326157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.326157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.326157 (E_RNA) where: Base-Base interactions energy: -142.385 where: short stacking energy: -87.678 Base-Backbone interact. energy: 0.329 local terms energy: -139.270705 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -15.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -208.628142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.628142 (E_RNA) where: Base-Base interactions energy: -65.256 where: short stacking energy: -55.530 Base-Backbone interact. energy: -0.928 local terms energy: -142.444252 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -190.671080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.671080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.671080 (E_RNA) where: Base-Base interactions energy: -65.778 where: short stacking energy: -58.327 Base-Backbone interact. energy: -0.745 local terms energy: -124.147697 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -27.611 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: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -180.617347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.617347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.617347 (E_RNA) where: Base-Base interactions energy: -59.020 where: short stacking energy: -40.628 Base-Backbone interact. energy: -0.392 local terms energy: -121.205205 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: 11.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -177.707680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.707680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.707680 (E_RNA) where: Base-Base interactions energy: -62.541 where: short stacking energy: -47.890 Base-Backbone interact. energy: -0.444 local terms energy: -114.722564 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: 5.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -634.079850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.079850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.079850 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -199.715 Base-Backbone interact. energy: -0.459 local terms energy: -232.340345 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -565.910440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.910440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910440 (E_RNA) where: Base-Base interactions energy: -375.363 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.544 local terms energy: -190.003115 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -521.800530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.800530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.800530 (E_RNA) where: Base-Base interactions energy: -338.822 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.080 local terms energy: -182.898469 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.826 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -507.654532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.654532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.654532 (E_RNA) where: Base-Base interactions energy: -319.355 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.907 local terms energy: -187.392777 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -38.145 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -348.772149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.772149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.772149 (E_RNA) where: Base-Base interactions energy: -187.745 where: short stacking energy: -104.262 Base-Backbone interact. energy: -0.800 local terms energy: -160.227872 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -277.242990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.242990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.242990 (E_RNA) where: Base-Base interactions energy: -135.643 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.597 local terms energy: -141.003335 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -6.149 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -254.638891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.638891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.638891 (E_RNA) where: Base-Base interactions energy: -118.026 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.458 local terms energy: -136.155394 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -196.211033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.211033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.211033 (E_RNA) where: Base-Base interactions energy: -74.685 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.223 local terms energy: -121.303232 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -193.022108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.022108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.022108 (E_RNA) where: Base-Base interactions energy: -69.317 where: short stacking energy: -33.542 Base-Backbone interact. energy: -1.267 local terms energy: -122.438804 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: 13.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -179.682586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.682586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.682586 (E_RNA) where: Base-Base interactions energy: -85.187 where: short stacking energy: -50.067 Base-Backbone interact. energy: 0.911 local terms energy: -95.405871 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -618.233749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.233749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.233749 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -192.794 Base-Backbone interact. energy: -0.158 local terms energy: -221.088250 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -64.882 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: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -559.541826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.541826 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -155.161 Base-Backbone interact. energy: -1.632 local terms energy: -203.000534 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -547.872062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.872062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.872062 (E_RNA) where: Base-Base interactions energy: -363.663 where: short stacking energy: -170.610 Base-Backbone interact. energy: 0.547 local terms energy: -184.755101 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -497.724257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.724257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.724257 (E_RNA) where: Base-Base interactions energy: -309.974 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.485 local terms energy: -187.265664 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -277.127222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.127222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.127222 (E_RNA) where: Base-Base interactions energy: -131.085 where: short stacking energy: -52.448 Base-Backbone interact. energy: -0.745 local terms energy: -145.297038 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -5.288 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: 40 Temperature: 1.150000 Total energy: -219.292549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.292549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.292549 (E_RNA) where: Base-Base interactions energy: -75.829 where: short stacking energy: -69.944 Base-Backbone interact. energy: -0.518 local terms energy: -142.945041 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -8.467 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -246.291540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.291540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.291540 (E_RNA) where: Base-Base interactions energy: -112.782 where: short stacking energy: -77.424 Base-Backbone interact. energy: -0.726 local terms energy: -132.783848 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -202.784250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.784250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.784250 (E_RNA) where: Base-Base interactions energy: -81.797 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.716 local terms energy: -120.270936 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -190.342506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.342506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.342506 (E_RNA) where: Base-Base interactions energy: -50.600 where: short stacking energy: -46.924 Base-Backbone interact. energy: 1.334 local terms energy: -141.076220 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -170.512149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.512149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.512149 (E_RNA) where: Base-Base interactions energy: -60.021 where: short stacking energy: -47.380 Base-Backbone interact. energy: 0.394 local terms energy: -110.884461 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: 2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -610.387370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.387370 (E_RNA) where: Base-Base interactions energy: -391.482 where: short stacking energy: -182.939 Base-Backbone interact. energy: 0.288 local terms energy: -219.193403 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -57.191 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -558.113511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.113511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.113511 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.450 local terms energy: -183.847260 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -45.151 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -525.520792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.520792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.520792 (E_RNA) where: Base-Base interactions energy: -338.865 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.377 local terms energy: -186.279545 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -50.010 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -493.130342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.130342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130342 (E_RNA) where: Base-Base interactions energy: -319.637 where: short stacking energy: -124.187 Base-Backbone interact. energy: -0.762 local terms energy: -172.731638 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -301.191439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.191439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.191439 (E_RNA) where: Base-Base interactions energy: -137.265 where: short stacking energy: -85.760 Base-Backbone interact. energy: 1.829 local terms energy: -165.755913 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -229.316117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.316117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.316117 (E_RNA) where: Base-Base interactions energy: -94.137 where: short stacking energy: -57.741 Base-Backbone interact. energy: 0.879 local terms energy: -136.058604 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: 2.467 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: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -216.505489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.505489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.505489 (E_RNA) where: Base-Base interactions energy: -76.632 where: short stacking energy: -57.297 Base-Backbone interact. energy: 0.710 local terms energy: -140.583452 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -11.211 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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -209.130294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.130294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.130294 (E_RNA) where: Base-Base interactions energy: -88.270 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.896 local terms energy: -119.963457 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: 4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -193.647881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.647881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.647881 (E_RNA) where: Base-Base interactions energy: -70.564 where: short stacking energy: -47.529 Base-Backbone interact. energy: -2.803 local terms energy: -120.280953 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -160.119156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.119156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.119156 (E_RNA) where: Base-Base interactions energy: -51.860 where: short stacking energy: -34.511 Base-Backbone interact. energy: -1.391 local terms energy: -106.867513 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: 13.605 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -599.956274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.956274 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -179.070 Base-Backbone interact. energy: -0.374 local terms energy: -194.760403 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -47.823 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: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -546.649065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.649065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.649065 (E_RNA) where: Base-Base interactions energy: -364.314 where: short stacking energy: -168.099 Base-Backbone interact. energy: 0.980 local terms energy: -183.314899 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -40.634 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -529.644954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.644954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.644954 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -147.110 Base-Backbone interact. energy: -1.139 local terms energy: -189.220973 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -467.495616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.495616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.495616 (E_RNA) where: Base-Base interactions energy: -291.090 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.334 local terms energy: -176.071875 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -19.212 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -294.217584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.217584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.217584 (E_RNA) where: Base-Base interactions energy: -153.400 where: short stacking energy: -93.722 Base-Backbone interact. energy: -1.349 local terms energy: -139.469302 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -221.356868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.356868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.356868 (E_RNA) where: Base-Base interactions energy: -76.328 where: short stacking energy: -75.966 Base-Backbone interact. energy: -0.246 local terms energy: -144.782583 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -253.021248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.021248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.021248 (E_RNA) where: Base-Base interactions energy: -107.256 where: short stacking energy: -84.758 Base-Backbone interact. energy: -0.266 local terms energy: -145.498534 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -202.071066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.071066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.071066 (E_RNA) where: Base-Base interactions energy: -84.662 where: short stacking energy: -40.256 Base-Backbone interact. energy: -1.481 local terms energy: -115.928123 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: 3.125 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: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -184.986465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.986465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.986465 (E_RNA) where: Base-Base interactions energy: -77.395 where: short stacking energy: -46.523 Base-Backbone interact. energy: -1.060 local terms energy: -106.530948 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -165.321628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.321628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.321628 (E_RNA) where: Base-Base interactions energy: -58.953 where: short stacking energy: -47.853 Base-Backbone interact. energy: -0.490 local terms energy: -105.878305 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: 10.976 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: 43 Temperature: 0.900000 Total energy: -617.658743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.658743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.658743 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -190.626 Base-Backbone interact. energy: -0.686 local terms energy: -221.465375 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -563.009587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.009587 (E_RNA) where: Base-Base interactions energy: -351.862 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.102 local terms energy: -211.045701 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -579.232274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.232274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232274 (E_RNA) where: Base-Base interactions energy: -371.132 where: short stacking energy: -164.486 Base-Backbone interact. energy: 0.547 local terms energy: -208.647391 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -55.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -455.519746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.519746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.519746 (E_RNA) where: Base-Base interactions energy: -282.536 where: short stacking energy: -130.203 Base-Backbone interact. energy: -0.402 local terms energy: -172.581082 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -317.132398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.132398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.132398 (E_RNA) where: Base-Base interactions energy: -171.014 where: short stacking energy: -95.903 Base-Backbone interact. energy: -0.886 local terms energy: -145.232607 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -19.457 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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -253.490991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.490991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.490991 (E_RNA) where: Base-Base interactions energy: -115.665 where: short stacking energy: -75.992 Base-Backbone interact. energy: 0.740 local terms energy: -138.566466 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -209.090394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.090394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.090394 (E_RNA) where: Base-Base interactions energy: -77.696 where: short stacking energy: -54.849 Base-Backbone interact. energy: -0.046 local terms energy: -131.348434 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: 2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -200.368495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.368495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.368495 (E_RNA) where: Base-Base interactions energy: -83.607 where: short stacking energy: -76.145 Base-Backbone interact. energy: 0.824 local terms energy: -117.585755 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -14.591 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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -207.005682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.005682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.005682 (E_RNA) where: Base-Base interactions energy: -75.416 where: short stacking energy: -53.082 Base-Backbone interact. energy: 1.265 local terms energy: -132.854529 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: 6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -177.861405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.861405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.861405 (E_RNA) where: Base-Base interactions energy: -62.150 where: short stacking energy: -52.296 Base-Backbone interact. energy: -0.480 local terms energy: -115.231975 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: 0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -613.759297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.759297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.759297 (E_RNA) where: Base-Base interactions energy: -393.449 where: short stacking energy: -202.746 Base-Backbone interact. energy: -0.096 local terms energy: -220.213877 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -62.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -549.814566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814566 (E_RNA) where: Base-Base interactions energy: -351.057 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.040 local terms energy: -198.717484 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -43.016 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -547.319696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.319696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.319696 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -168.398 Base-Backbone interact. energy: 1.468 local terms energy: -201.190939 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -52.717 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: 44 Temperature: 1.050000 Total energy: -458.695414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.695414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.695414 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -119.945 Base-Backbone interact. energy: -1.018 local terms energy: -173.672411 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -40.252 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -340.862035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.862035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.862035 (E_RNA) where: Base-Base interactions energy: -190.878 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.191 local terms energy: -149.792925 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -251.819500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.819500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.819500 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -73.150 Base-Backbone interact. energy: 0.131 local terms energy: -164.243043 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -213.371517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.371517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.371517 (E_RNA) where: Base-Base interactions energy: -111.692 where: short stacking energy: -50.261 Base-Backbone interact. energy: -0.119 local terms energy: -101.560431 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -1.182 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -190.917611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.917611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.917611 (E_RNA) where: Base-Base interactions energy: -71.831 where: short stacking energy: -58.890 Base-Backbone interact. energy: -0.907 local terms energy: -118.179527 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: 11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -183.564641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.564641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.564641 (E_RNA) where: Base-Base interactions energy: -68.286 where: short stacking energy: -62.775 Base-Backbone interact. energy: -0.397 local terms energy: -114.881622 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -174.110464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.110464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.110464 (E_RNA) where: Base-Base interactions energy: -36.833 where: short stacking energy: -36.171 Base-Backbone interact. energy: -0.236 local terms energy: -137.042398 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -616.421681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.421681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.421681 (E_RNA) where: Base-Base interactions energy: -406.464 where: short stacking energy: -194.350 Base-Backbone interact. energy: 0.633 local terms energy: -210.590223 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -544.141487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141487 (E_RNA) where: Base-Base interactions energy: -349.319 where: short stacking energy: -176.573 Base-Backbone interact. energy: -0.394 local terms energy: -194.428244 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -54.601 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: 45 Temperature: 1.000000 Total energy: -526.646808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.646808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.646808 (E_RNA) where: Base-Base interactions energy: -328.718 where: short stacking energy: -145.640 Base-Backbone interact. energy: -0.517 local terms energy: -197.411488 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -438.070345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.070345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.070345 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.137 local terms energy: -169.696727 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -31.759 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: 45 Temperature: 1.100000 Total energy: -345.804987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.804987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.804987 (E_RNA) where: Base-Base interactions energy: -184.287 where: short stacking energy: -95.829 Base-Backbone interact. energy: -1.039 local terms energy: -160.479699 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -237.144852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.144852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.144852 (E_RNA) where: Base-Base interactions energy: -78.114 where: short stacking energy: -73.267 Base-Backbone interact. energy: 0.396 local terms energy: -159.426393 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -207.118352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.118352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.118352 (E_RNA) where: Base-Base interactions energy: -74.199 where: short stacking energy: -53.068 Base-Backbone interact. energy: 1.590 local terms energy: -134.509200 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: 7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -209.230954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.230954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.230954 (E_RNA) where: Base-Base interactions energy: -66.822 where: short stacking energy: -63.457 Base-Backbone interact. energy: 3.188 local terms energy: -145.596945 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -182.107901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.107901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.107901 (E_RNA) where: Base-Base interactions energy: -66.436 where: short stacking energy: -56.558 Base-Backbone interact. energy: -0.209 local terms energy: -115.463013 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: 2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -169.566267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.566267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.566267 (E_RNA) where: Base-Base interactions energy: -62.091 where: short stacking energy: -59.150 Base-Backbone interact. energy: 0.594 local terms energy: -108.068574 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: 2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -619.148945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.148945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.148945 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -192.037 Base-Backbone interact. energy: -0.084 local terms energy: -222.025578 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -60.793 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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -585.227155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.227155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227155 (E_RNA) where: Base-Base interactions energy: -374.929 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.688 local terms energy: -209.609591 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -54.517 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: 46 Temperature: 1.000000 Total energy: -598.519146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519146 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -179.314 Base-Backbone interact. energy: -1.028 local terms energy: -218.202250 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -58.510 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -442.233268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.233268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.233268 (E_RNA) where: Base-Base interactions energy: -272.681 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.319 local terms energy: -169.233711 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -379.043919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.043919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.043919 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -91.902 Base-Backbone interact. energy: 0.503 local terms energy: -168.641367 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -215.676195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.676195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.676195 (E_RNA) where: Base-Base interactions energy: -82.404 where: short stacking energy: -65.301 Base-Backbone interact. energy: -0.912 local terms energy: -132.361052 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -225.564552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.564552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.564552 (E_RNA) where: Base-Base interactions energy: -94.721 where: short stacking energy: -65.982 Base-Backbone interact. energy: -0.090 local terms energy: -130.753336 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -193.150165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.150165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.150165 (E_RNA) where: Base-Base interactions energy: -71.787 where: short stacking energy: -48.997 Base-Backbone interact. energy: 0.818 local terms energy: -122.180692 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: 2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -190.852555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.852555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.852555 (E_RNA) where: Base-Base interactions energy: -66.676 where: short stacking energy: -55.988 Base-Backbone interact. energy: -1.472 local terms energy: -122.704277 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -164.407908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.407908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.407908 (E_RNA) where: Base-Base interactions energy: -43.170 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.277 local terms energy: -120.960759 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: 6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -611.218397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.218397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.218397 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -190.373 Base-Backbone interact. energy: -0.521 local terms energy: -206.988872 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -586.793387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793387 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -160.846 Base-Backbone interact. energy: 0.486 local terms energy: -203.586627 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -593.290619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290619 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -163.053 Base-Backbone interact. energy: -1.372 local terms energy: -211.405915 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.043 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -447.330753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.330753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.330753 (E_RNA) where: Base-Base interactions energy: -262.825 where: short stacking energy: -128.718 Base-Backbone interact. energy: 1.850 local terms energy: -186.355527 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -31.363 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -400.677755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.677755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.677755 (E_RNA) where: Base-Base interactions energy: -229.538 where: short stacking energy: -130.707 Base-Backbone interact. energy: 4.265 local terms energy: -175.405347 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -276.104021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.104021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.104021 (E_RNA) where: Base-Base interactions energy: -128.309 where: short stacking energy: -73.503 Base-Backbone interact. energy: -0.219 local terms energy: -147.575244 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -210.822098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.822098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.822098 (E_RNA) where: Base-Base interactions energy: -82.413 where: short stacking energy: -39.460 Base-Backbone interact. energy: -0.434 local terms energy: -127.975706 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: 7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -193.976857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.976857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.976857 (E_RNA) where: Base-Base interactions energy: -61.616 where: short stacking energy: -50.772 Base-Backbone interact. energy: 2.025 local terms energy: -134.385692 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -186.971247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.971247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.971247 (E_RNA) where: Base-Base interactions energy: -73.290 where: short stacking energy: -52.940 Base-Backbone interact. energy: -0.008 local terms energy: -113.673060 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -3.288 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -174.482539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.482539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.482539 (E_RNA) where: Base-Base interactions energy: -61.698 where: short stacking energy: -51.753 Base-Backbone interact. energy: 0.641 local terms energy: -113.425829 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -598.740975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740975 (E_RNA) where: Base-Base interactions energy: -393.372 where: short stacking energy: -191.748 Base-Backbone interact. energy: 0.886 local terms energy: -206.255632 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -57.074 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -592.859457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.859457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859457 (E_RNA) where: Base-Base interactions energy: -372.545 where: short stacking energy: -180.862 Base-Backbone interact. energy: -0.171 local terms energy: -220.143403 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -33.166 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -556.924745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.924745 (E_RNA) where: Base-Base interactions energy: -357.205 where: short stacking energy: -158.032 Base-Backbone interact. energy: -1.497 local terms energy: -198.222864 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -27.560 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -430.226983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.226983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.226983 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.666 local terms energy: -171.361467 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -27.769 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: 48 Temperature: 1.100000 Total energy: -395.189865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.189865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.189865 (E_RNA) where: Base-Base interactions energy: -223.634 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.376 local terms energy: -171.180232 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -311.632897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.632897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.632897 (E_RNA) where: Base-Base interactions energy: -168.395 where: short stacking energy: -87.194 Base-Backbone interact. energy: -0.458 local terms energy: -142.780016 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -13.181 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -207.282405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.282405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.282405 (E_RNA) where: Base-Base interactions energy: -69.090 where: short stacking energy: -63.240 Base-Backbone interact. energy: 2.966 local terms energy: -141.157662 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -192.065516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.065516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.065516 (E_RNA) where: Base-Base interactions energy: -82.883 where: short stacking energy: -50.877 Base-Backbone interact. energy: -1.246 local terms energy: -107.935721 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: 4.430 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -178.532600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.532600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.532600 (E_RNA) where: Base-Base interactions energy: -69.575 where: short stacking energy: -53.071 Base-Backbone interact. energy: 2.214 local terms energy: -111.171936 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -174.425416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.425416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.425416 (E_RNA) where: Base-Base interactions energy: -52.737 where: short stacking energy: -44.081 Base-Backbone interact. energy: 0.353 local terms energy: -122.041501 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -623.920367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.920367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.920367 (E_RNA) where: Base-Base interactions energy: -405.532 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.238 local terms energy: -218.150049 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -598.352759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352759 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -184.029 Base-Backbone interact. energy: -0.200 local terms energy: -210.504033 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -56.074 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: 49 Temperature: 1.000000 Total energy: -538.778743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.778743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778743 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -142.189 Base-Backbone interact. energy: 1.871 local terms energy: -194.816079 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -424.370379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.370379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.370379 (E_RNA) where: Base-Base interactions energy: -250.853 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.372 local terms energy: -173.145191 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -396.951786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.951786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.951786 (E_RNA) where: Base-Base interactions energy: -220.990 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.177 local terms energy: -175.785339 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -368.702402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.702402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.702402 (E_RNA) where: Base-Base interactions energy: -200.331 where: short stacking energy: -100.322 Base-Backbone interact. energy: -0.525 local terms energy: -167.846488 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -208.573849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.573849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.573849 (E_RNA) where: Base-Base interactions energy: -64.927 where: short stacking energy: -56.971 Base-Backbone interact. energy: -0.861 local terms energy: -142.785810 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -196.736601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.736601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.736601 (E_RNA) where: Base-Base interactions energy: -67.784 where: short stacking energy: -58.674 Base-Backbone interact. energy: -0.531 local terms energy: -128.422315 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -174.144133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.144133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.144133 (E_RNA) where: Base-Base interactions energy: -67.295 where: short stacking energy: -53.280 Base-Backbone interact. energy: -0.638 local terms energy: -106.211560 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: 6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -184.150557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.150557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.150557 (E_RNA) where: Base-Base interactions energy: -48.417 where: short stacking energy: -40.372 Base-Backbone interact. energy: -1.167 local terms energy: -134.567335 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: 1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -604.964704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.964704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964704 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -181.232 Base-Backbone interact. energy: 0.697 local terms energy: -200.719320 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -52.833 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -583.649317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649317 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.517 local terms energy: -187.708329 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -545.649034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.649034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.649034 (E_RNA) where: Base-Base interactions energy: -354.143 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.134 local terms energy: -191.372723 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -434.921893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.921893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.921893 (E_RNA) where: Base-Base interactions energy: -254.178 where: short stacking energy: -124.291 Base-Backbone interact. energy: 0.677 local terms energy: -181.420993 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -415.240803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.240803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.240803 (E_RNA) where: Base-Base interactions energy: -244.263 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.823 local terms energy: -170.155469 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -36.352 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: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -363.659320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.659320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.659320 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -98.614 Base-Backbone interact. energy: -2.159 local terms energy: -142.332530 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -233.248533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.248533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.248533 (E_RNA) where: Base-Base interactions energy: -85.413 where: short stacking energy: -71.056 Base-Backbone interact. energy: 1.086 local terms energy: -148.922147 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -13.732 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: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -198.606476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.606476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.606476 (E_RNA) where: Base-Base interactions energy: -89.460 where: short stacking energy: -65.830 Base-Backbone interact. energy: 0.940 local terms energy: -110.086226 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -175.292478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.292478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.292478 (E_RNA) where: Base-Base interactions energy: -62.496 where: short stacking energy: -47.804 Base-Backbone interact. energy: -1.270 local terms energy: -111.526530 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -170.414206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.414206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.414206 (E_RNA) where: Base-Base interactions energy: -53.097 where: short stacking energy: -42.737 Base-Backbone interact. energy: -0.859 local terms energy: -116.457595 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: 4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -598.351184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.351184 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -163.386 Base-Backbone interact. energy: -3.106 local terms energy: -213.655869 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -596.784456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784456 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.388 local terms energy: -199.213918 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -531.529380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.529380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.529380 (E_RNA) where: Base-Base interactions energy: -330.702 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.150 local terms energy: -200.677393 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -412.158448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.158448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.158448 (E_RNA) where: Base-Base interactions energy: -238.725 where: short stacking energy: -109.980 Base-Backbone interact. energy: 0.367 local terms energy: -173.800639 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -409.318193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.318193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.318193 (E_RNA) where: Base-Base interactions energy: -220.709 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.247 local terms energy: -188.362068 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -334.595611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.595611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.595611 (E_RNA) where: Base-Base interactions energy: -181.778 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.677 local terms energy: -152.140340 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -219.002136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.002136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.002136 (E_RNA) where: Base-Base interactions energy: -76.895 where: short stacking energy: -61.520 Base-Backbone interact. energy: -0.598 local terms energy: -141.508605 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: 2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -200.439773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.439773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.439773 (E_RNA) where: Base-Base interactions energy: -58.526 where: short stacking energy: -43.194 Base-Backbone interact. energy: -1.118 local terms energy: -140.795735 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: 0.644 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -188.486978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.486978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.486978 (E_RNA) where: Base-Base interactions energy: -70.423 where: short stacking energy: -60.128 Base-Backbone interact. energy: 2.419 local terms energy: -120.482959 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -162.529224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.529224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.529224 (E_RNA) where: Base-Base interactions energy: -60.033 where: short stacking energy: -52.018 Base-Backbone interact. energy: -0.198 local terms energy: -102.297542 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -615.309285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.309285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.309285 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -190.707 Base-Backbone interact. energy: -0.054 local terms energy: -218.710951 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -585.692335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692335 (E_RNA) where: Base-Base interactions energy: -363.663 where: short stacking energy: -165.139 Base-Backbone interact. energy: -2.082 local terms energy: -219.947436 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -545.043114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.043114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.043114 (E_RNA) where: Base-Base interactions energy: -339.255 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.404 local terms energy: -205.384690 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -428.086817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.086817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.086817 (E_RNA) where: Base-Base interactions energy: -253.679 where: short stacking energy: -135.448 Base-Backbone interact. energy: -1.135 local terms energy: -173.273205 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -43.994 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -408.039804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.039804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.039804 (E_RNA) where: Base-Base interactions energy: -236.367 where: short stacking energy: -128.214 Base-Backbone interact. energy: -1.208 local terms energy: -170.464743 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -341.991707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.991707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.991707 (E_RNA) where: Base-Base interactions energy: -178.405 where: short stacking energy: -98.305 Base-Backbone interact. energy: -0.896 local terms energy: -162.690394 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -15.660 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -218.897617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.897617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.897617 (E_RNA) where: Base-Base interactions energy: -71.739 where: short stacking energy: -62.674 Base-Backbone interact. energy: -0.415 local terms energy: -146.743736 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -9.856 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -192.970164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.970164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.970164 (E_RNA) where: Base-Base interactions energy: -50.215 where: short stacking energy: -48.447 Base-Backbone interact. energy: 0.982 local terms energy: -143.737968 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -191.296739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.296739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.296739 (E_RNA) where: Base-Base interactions energy: -72.015 where: short stacking energy: -43.724 Base-Backbone interact. energy: -1.489 local terms energy: -117.793302 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -167.635541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.635541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.635541 (E_RNA) where: Base-Base interactions energy: -55.662 where: short stacking energy: -44.671 Base-Backbone interact. energy: -1.038 local terms energy: -110.936026 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: 1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -626.369746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.369746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.369746 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -199.793 Base-Backbone interact. energy: -0.539 local terms energy: -220.535059 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -582.533239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.533239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533239 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.403 local terms energy: -202.215028 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -580.002207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.002207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.002207 (E_RNA) where: Base-Base interactions energy: -372.805 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.229 local terms energy: -206.967752 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -421.532843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.532843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.532843 (E_RNA) where: Base-Base interactions energy: -235.419 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.437 local terms energy: -185.677397 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -411.646224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.646224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.646224 (E_RNA) where: Base-Base interactions energy: -235.361 where: short stacking energy: -123.860 Base-Backbone interact. energy: -0.382 local terms energy: -175.903664 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -44.106 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -327.238147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.238147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.238147 (E_RNA) where: Base-Base interactions energy: -177.498 where: short stacking energy: -88.517 Base-Backbone interact. energy: 3.849 local terms energy: -153.588422 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -225.366626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.366626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.366626 (E_RNA) where: Base-Base interactions energy: -103.398 where: short stacking energy: -57.650 Base-Backbone interact. energy: -0.795 local terms energy: -121.173934 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -190.855576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.855576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.855576 (E_RNA) where: Base-Base interactions energy: -81.308 where: short stacking energy: -64.371 Base-Backbone interact. energy: 1.360 local terms energy: -110.907582 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: 6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -170.363935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.363935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.363935 (E_RNA) where: Base-Base interactions energy: -55.159 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.710 local terms energy: -114.494641 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: 0.554 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -155.283633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.283633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.283633 (E_RNA) where: Base-Base interactions energy: -49.747 where: short stacking energy: -41.924 Base-Backbone interact. energy: -0.812 local terms energy: -104.724856 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: 4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -622.323667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.323667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.323667 (E_RNA) where: Base-Base interactions energy: -384.069 where: short stacking energy: -192.218 Base-Backbone interact. energy: 0.192 local terms energy: -238.447276 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -577.463528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463528 (E_RNA) where: Base-Base interactions energy: -374.089 where: short stacking energy: -160.159 Base-Backbone interact. energy: 2.390 local terms energy: -205.764789 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -31.508 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: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -564.933293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933293 (E_RNA) where: Base-Base interactions energy: -352.569 where: short stacking energy: -153.220 Base-Backbone interact. energy: -1.093 local terms energy: -211.271453 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -49.479 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -445.326050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.326050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.326050 (E_RNA) where: Base-Base interactions energy: -274.798 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.101 local terms energy: -170.426181 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -424.184793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.184793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.184793 (E_RNA) where: Base-Base interactions energy: -250.269 where: short stacking energy: -121.860 Base-Backbone interact. energy: 1.372 local terms energy: -175.286818 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -370.271683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.271683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.271683 (E_RNA) where: Base-Base interactions energy: -193.659 where: short stacking energy: -105.953 Base-Backbone interact. energy: -0.394 local terms energy: -176.219055 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -32.890 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -209.343867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.343867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.343867 (E_RNA) where: Base-Base interactions energy: -68.563 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.604 local terms energy: -140.177051 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -224.657141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.657141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.657141 (E_RNA) where: Base-Base interactions energy: -103.378 where: short stacking energy: -62.558 Base-Backbone interact. energy: 0.203 local terms energy: -121.482224 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -181.121284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.121284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.121284 (E_RNA) where: Base-Base interactions energy: -49.729 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.969 local terms energy: -130.423354 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -183.286353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.286353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.286353 (E_RNA) where: Base-Base interactions energy: -66.555 where: short stacking energy: -51.244 Base-Backbone interact. energy: 0.118 local terms energy: -116.849775 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -612.539552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.539552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.539552 (E_RNA) where: Base-Base interactions energy: -392.310 where: short stacking energy: -190.509 Base-Backbone interact. energy: -0.461 local terms energy: -219.768194 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -61.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -566.930495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.930495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930495 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -157.906 Base-Backbone interact. energy: -1.481 local terms energy: -195.861133 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -559.577070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.577070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577070 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -159.003 Base-Backbone interact. energy: 5.075 local terms energy: -202.254166 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -436.659766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.659766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.659766 (E_RNA) where: Base-Base interactions energy: -249.186 where: short stacking energy: -115.273 Base-Backbone interact. energy: 0.278 local terms energy: -187.751762 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -400.624274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.624274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.624274 (E_RNA) where: Base-Base interactions energy: -214.005 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.279 local terms energy: -186.339435 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -351.575229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.575229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.575229 (E_RNA) where: Base-Base interactions energy: -196.706 where: short stacking energy: -96.725 Base-Backbone interact. energy: -1.317 local terms energy: -153.551617 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -15.761 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -216.890406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.890406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.890406 (E_RNA) where: Base-Base interactions energy: -81.856 where: short stacking energy: -61.987 Base-Backbone interact. energy: -1.453 local terms energy: -133.581778 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -13.035 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -199.141472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.141472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.141472 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -58.312 Base-Backbone interact. energy: 2.856 local terms energy: -131.539157 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -16.605 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: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -181.914626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.914626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.914626 (E_RNA) where: Base-Base interactions energy: -49.073 where: short stacking energy: -49.038 Base-Backbone interact. energy: -1.486 local terms energy: -131.356282 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: 6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -184.119416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.119416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.119416 (E_RNA) where: Base-Base interactions energy: -68.614 where: short stacking energy: -58.022 Base-Backbone interact. energy: 0.077 local terms energy: -115.582720 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: 7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -617.662557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.662557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.662557 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -191.260 Base-Backbone interact. energy: 0.549 local terms energy: -219.910793 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -590.194971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.194971 (E_RNA) where: Base-Base interactions energy: -385.033 where: short stacking energy: -159.727 Base-Backbone interact. energy: -1.628 local terms energy: -203.534281 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -550.271414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.271414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.271414 (E_RNA) where: Base-Base interactions energy: -355.318 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.888 local terms energy: -194.065559 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.393 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -442.589810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.589810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.589810 (E_RNA) where: Base-Base interactions energy: -260.128 where: short stacking energy: -130.577 Base-Backbone interact. energy: -1.295 local terms energy: -181.166962 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -403.399226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.399226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.399226 (E_RNA) where: Base-Base interactions energy: -215.636 where: short stacking energy: -121.150 Base-Backbone interact. energy: -0.115 local terms energy: -187.648930 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -41.896 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -346.677415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.677415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.677415 (E_RNA) where: Base-Base interactions energy: -180.311 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.470 local terms energy: -165.896812 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -229.157857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.157857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.157857 (E_RNA) where: Base-Base interactions energy: -84.489 where: short stacking energy: -81.184 Base-Backbone interact. energy: 0.188 local terms energy: -144.856458 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -191.079917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.079917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.079917 (E_RNA) where: Base-Base interactions energy: -68.484 where: short stacking energy: -52.134 Base-Backbone interact. energy: -1.202 local terms energy: -121.393248 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -4.636 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -186.232500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.232500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.232500 (E_RNA) where: Base-Base interactions energy: -75.031 where: short stacking energy: -40.660 Base-Backbone interact. energy: -1.243 local terms energy: -109.958643 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: 4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -159.187529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.187529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.187529 (E_RNA) where: Base-Base interactions energy: -41.739 where: short stacking energy: -25.322 Base-Backbone interact. energy: -1.042 local terms energy: -116.406252 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: 8.866 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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -614.757437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.757437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.757437 (E_RNA) where: Base-Base interactions energy: -396.537 where: short stacking energy: -193.689 Base-Backbone interact. energy: -0.906 local terms energy: -217.314240 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -64.361 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -559.064668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.064668 (E_RNA) where: Base-Base interactions energy: -360.202 where: short stacking energy: -170.968 Base-Backbone interact. energy: -1.415 local terms energy: -197.447839 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -564.931142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.931142 (E_RNA) where: Base-Base interactions energy: -356.831 where: short stacking energy: -146.235 Base-Backbone interact. energy: -2.824 local terms energy: -205.275829 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -441.785436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.785436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.785436 (E_RNA) where: Base-Base interactions energy: -268.457 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.453 local terms energy: -172.875365 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -414.242298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.242298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.242298 (E_RNA) where: Base-Base interactions energy: -254.618 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.405 local terms energy: -159.219256 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -19.101 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: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -233.228005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.228005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.228005 (E_RNA) where: Base-Base interactions energy: -104.536 where: short stacking energy: -73.435 Base-Backbone interact. energy: -0.387 local terms energy: -128.305015 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -240.543839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.543839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.543839 (E_RNA) where: Base-Base interactions energy: -109.485 where: short stacking energy: -61.277 Base-Backbone interact. energy: 1.187 local terms energy: -132.246455 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -214.603385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.603385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.603385 (E_RNA) where: Base-Base interactions energy: -70.904 where: short stacking energy: -70.904 Base-Backbone interact. energy: 0.214 local terms energy: -143.912583 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: 1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -185.707316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.707316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.707316 (E_RNA) where: Base-Base interactions energy: -60.622 where: short stacking energy: -41.288 Base-Backbone interact. energy: -0.744 local terms energy: -124.342137 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: 1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -165.294602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.294602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.294602 (E_RNA) where: Base-Base interactions energy: -52.521 where: short stacking energy: -43.657 Base-Backbone interact. energy: -1.795 local terms energy: -110.978344 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: 5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -566.344611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344611 (E_RNA) where: Base-Base interactions energy: -353.032 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.355 local terms energy: -212.957647 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -582.820419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820419 (E_RNA) where: Base-Base interactions energy: -362.805 where: short stacking energy: -187.445 Base-Backbone interact. energy: -1.115 local terms energy: -218.899982 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -58.071 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -534.818028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.818028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.818028 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.130 local terms energy: -185.981282 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -444.211438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.211438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.211438 (E_RNA) where: Base-Base interactions energy: -265.831 where: short stacking energy: -127.997 Base-Backbone interact. energy: -1.104 local terms energy: -177.276418 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -425.303196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.303196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.303196 (E_RNA) where: Base-Base interactions energy: -249.565 where: short stacking energy: -133.748 Base-Backbone interact. energy: -0.726 local terms energy: -175.012616 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -255.153169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.153169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.153169 (E_RNA) where: Base-Base interactions energy: -126.391 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.422 local terms energy: -128.339638 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -277.229346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.229346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.229346 (E_RNA) where: Base-Base interactions energy: -134.462 where: short stacking energy: -72.799 Base-Backbone interact. energy: -1.305 local terms energy: -141.462473 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -185.691440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.691440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.691440 (E_RNA) where: Base-Base interactions energy: -55.516 where: short stacking energy: -49.386 Base-Backbone interact. energy: -0.235 local terms energy: -129.940689 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: 1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -193.563902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.563902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.563902 (E_RNA) where: Base-Base interactions energy: -78.097 where: short stacking energy: -47.873 Base-Backbone interact. energy: -1.090 local terms energy: -114.376899 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -173.625178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.625178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.625178 (E_RNA) where: Base-Base interactions energy: -66.672 where: short stacking energy: -44.793 Base-Backbone interact. energy: -0.741 local terms energy: -106.212630 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: 10.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -578.396457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396457 (E_RNA) where: Base-Base interactions energy: -374.954 where: short stacking energy: -165.799 Base-Backbone interact. energy: -1.434 local terms energy: -202.008284 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -594.633508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633508 (E_RNA) where: Base-Base interactions energy: -378.993 where: short stacking energy: -177.185 Base-Backbone interact. energy: -1.267 local terms energy: -214.373364 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -59.050 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -562.270604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.270604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.270604 (E_RNA) where: Base-Base interactions energy: -374.022 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.137 local terms energy: -188.112181 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -466.306554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.306554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.306554 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.382 local terms energy: -198.026216 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -404.263069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.263069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.263069 (E_RNA) where: Base-Base interactions energy: -230.459 where: short stacking energy: -112.722 Base-Backbone interact. energy: -0.348 local terms energy: -173.455971 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -251.604031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.604031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.604031 (E_RNA) where: Base-Base interactions energy: -103.950 where: short stacking energy: -64.408 Base-Backbone interact. energy: 0.369 local terms energy: -148.023018 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -12.597 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: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -237.032087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.032087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.032087 (E_RNA) where: Base-Base interactions energy: -88.011 where: short stacking energy: -67.337 Base-Backbone interact. energy: -0.802 local terms energy: -148.219476 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -12.408 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -200.280706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.280706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.280706 (E_RNA) where: Base-Base interactions energy: -80.570 where: short stacking energy: -58.073 Base-Backbone interact. energy: -0.962 local terms energy: -118.749109 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -175.838855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.838855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.838855 (E_RNA) where: Base-Base interactions energy: -62.547 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.721 local terms energy: -112.570259 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -176.004380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.004380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.004380 (E_RNA) where: Base-Base interactions energy: -86.320 where: short stacking energy: -56.652 Base-Backbone interact. energy: 1.727 local terms energy: -91.412021 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -608.815314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.815314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.815314 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -198.757 Base-Backbone interact. energy: -0.012 local terms energy: -219.584525 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -59.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -568.064925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.064925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064925 (E_RNA) where: Base-Base interactions energy: -365.424 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.602 local terms energy: -202.038383 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -22.571 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -551.446072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446072 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -151.927 Base-Backbone interact. energy: 0.020 local terms energy: -187.953889 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -471.005351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.005351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.005351 (E_RNA) where: Base-Base interactions energy: -282.237 where: short stacking energy: -140.157 Base-Backbone interact. energy: -1.187 local terms energy: -187.582140 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -392.753468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.753468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.753468 (E_RNA) where: Base-Base interactions energy: -230.059 where: short stacking energy: -117.872 Base-Backbone interact. energy: -1.073 local terms energy: -161.621807 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -272.400972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.400972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.400972 (E_RNA) where: Base-Base interactions energy: -132.830 where: short stacking energy: -80.298 Base-Backbone interact. energy: -0.989 local terms energy: -138.581891 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -214.830233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.830233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.830233 (E_RNA) where: Base-Base interactions energy: -95.636 where: short stacking energy: -73.756 Base-Backbone interact. energy: 0.070 local terms energy: -119.263578 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -204.279384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.279384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.279384 (E_RNA) where: Base-Base interactions energy: -81.617 where: short stacking energy: -58.705 Base-Backbone interact. energy: 1.817 local terms energy: -124.479115 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -168.566317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.566317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.566317 (E_RNA) where: Base-Base interactions energy: -56.363 where: short stacking energy: -44.926 Base-Backbone interact. energy: -0.335 local terms energy: -111.868341 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: 10.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -179.714878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.714878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.714878 (E_RNA) where: Base-Base interactions energy: -80.051 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.715 local terms energy: -98.949123 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: 14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -610.647320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.647320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.647320 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -178.117 Base-Backbone interact. energy: 0.718 local terms energy: -221.591698 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -55.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -558.261104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.261104 (E_RNA) where: Base-Base interactions energy: -364.648 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.560 local terms energy: -193.052616 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -569.040785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.040785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.040785 (E_RNA) where: Base-Base interactions energy: -368.651 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.636 local terms energy: -199.754162 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -510.960317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.960317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.960317 (E_RNA) where: Base-Base interactions energy: -334.459 where: short stacking energy: -151.684 Base-Backbone interact. energy: 1.307 local terms energy: -177.808387 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -43.636 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: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -362.819186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.819186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.819186 (E_RNA) where: Base-Base interactions energy: -205.399 where: short stacking energy: -120.986 Base-Backbone interact. energy: 1.779 local terms energy: -159.199069 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -20.996 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -281.987885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.987885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.987885 (E_RNA) where: Base-Base interactions energy: -160.917 where: short stacking energy: -90.932 Base-Backbone interact. energy: 0.552 local terms energy: -121.623221 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -221.383114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.383114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.383114 (E_RNA) where: Base-Base interactions energy: -93.198 where: short stacking energy: -63.957 Base-Backbone interact. energy: -0.172 local terms energy: -128.013854 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -6.541 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -188.359128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.359128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.359128 (E_RNA) where: Base-Base interactions energy: -72.590 where: short stacking energy: -59.377 Base-Backbone interact. energy: -0.037 local terms energy: -115.731887 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -185.188051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.188051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.188051 (E_RNA) where: Base-Base interactions energy: -74.061 where: short stacking energy: -50.847 Base-Backbone interact. energy: -0.987 local terms energy: -110.139722 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: 2.925 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: 61 Temperature: 1.350000 Total energy: -169.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.456376 (E_RNA) where: Base-Base interactions energy: -61.422 where: short stacking energy: -53.007 Base-Backbone interact. energy: 0.536 local terms energy: -108.570971 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: 8.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -607.799458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.799458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799458 (E_RNA) where: Base-Base interactions energy: -396.370 where: short stacking energy: -188.775 Base-Backbone interact. energy: -0.953 local terms energy: -210.476420 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -56.096 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: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -565.128565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.128565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.128565 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.989 local terms energy: -192.875801 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -517.645156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.645156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.645156 (E_RNA) where: Base-Base interactions energy: -319.188 where: short stacking energy: -140.549 Base-Backbone interact. energy: -2.842 local terms energy: -195.615037 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -516.191375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.191375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191375 (E_RNA) where: Base-Base interactions energy: -331.946 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.376 local terms energy: -183.869604 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -373.639983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.639983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.639983 (E_RNA) where: Base-Base interactions energy: -207.193 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.542 local terms energy: -165.904383 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -28.559 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: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -380.675765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.675765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.675765 (E_RNA) where: Base-Base interactions energy: -217.670 where: short stacking energy: -112.854 Base-Backbone interact. energy: 1.666 local terms energy: -164.671430 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -36.666 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: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -201.468645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.468645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.468645 (E_RNA) where: Base-Base interactions energy: -70.077 where: short stacking energy: -59.524 Base-Backbone interact. energy: -0.350 local terms energy: -131.041978 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -197.357000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.357000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.357000 (E_RNA) where: Base-Base interactions energy: -69.159 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.316 local terms energy: -127.881871 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -178.555639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.555639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.555639 (E_RNA) where: Base-Base interactions energy: -59.828 where: short stacking energy: -47.105 Base-Backbone interact. energy: -0.096 local terms energy: -118.630804 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: 10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -176.472222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.472222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.472222 (E_RNA) where: Base-Base interactions energy: -69.471 where: short stacking energy: -51.449 Base-Backbone interact. energy: -0.967 local terms energy: -106.033927 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -631.366511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.366511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.366511 (E_RNA) where: Base-Base interactions energy: -398.398 where: short stacking energy: -195.615 Base-Backbone interact. energy: -0.561 local terms energy: -232.407133 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -537.037839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.037839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.037839 (E_RNA) where: Base-Base interactions energy: -340.634 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.824 local terms energy: -195.580440 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -503.562935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.562935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.562935 (E_RNA) where: Base-Base interactions energy: -310.822 where: short stacking energy: -152.905 Base-Backbone interact. energy: -1.100 local terms energy: -191.640186 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -45.235 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -518.479751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.479751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.479751 (E_RNA) where: Base-Base interactions energy: -324.119 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.512 local terms energy: -193.848734 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -31.500 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -404.595660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.595660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.595660 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -129.485 Base-Backbone interact. energy: 0.015 local terms energy: -168.941402 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -410.178902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.178902 (E_RNA) where: Base-Base interactions energy: -230.747 where: short stacking energy: -105.455 Base-Backbone interact. energy: 0.914 local terms energy: -180.345852 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -228.630583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.630583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.630583 (E_RNA) where: Base-Base interactions energy: -73.249 where: short stacking energy: -71.170 Base-Backbone interact. energy: 2.851 local terms energy: -158.232775 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -189.679004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.679004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.679004 (E_RNA) where: Base-Base interactions energy: -68.810 where: short stacking energy: -63.491 Base-Backbone interact. energy: -0.371 local terms energy: -120.498008 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: 3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -202.322677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.322677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.322677 (E_RNA) where: Base-Base interactions energy: -68.562 where: short stacking energy: -48.067 Base-Backbone interact. energy: -0.567 local terms energy: -133.193614 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -191.388303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.388303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.388303 (E_RNA) where: Base-Base interactions energy: -51.211 where: short stacking energy: -48.432 Base-Backbone interact. energy: -0.161 local terms energy: -140.016046 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.058553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058553 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -181.410 Base-Backbone interact. energy: -0.141 local terms energy: -221.060869 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -31.062 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -560.032859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.032859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.032859 (E_RNA) where: Base-Base interactions energy: -353.133 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.174 local terms energy: -206.725502 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -548.044495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.044495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.044495 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -155.764 Base-Backbone interact. energy: -1.163 local terms energy: -187.564866 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -467.960650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.960650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.960650 (E_RNA) where: Base-Base interactions energy: -282.988 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.905 local terms energy: -184.067721 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -24.000 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -380.979476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.979476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.979476 (E_RNA) where: Base-Base interactions energy: -218.584 where: short stacking energy: -122.616 Base-Backbone interact. energy: -0.469 local terms energy: -161.926145 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -378.936851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.936851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.936851 (E_RNA) where: Base-Base interactions energy: -220.942 where: short stacking energy: -114.824 Base-Backbone interact. energy: -1.623 local terms energy: -156.371733 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -227.938194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.938194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.938194 (E_RNA) where: Base-Base interactions energy: -99.154 where: short stacking energy: -88.522 Base-Backbone interact. energy: 1.248 local terms energy: -130.032137 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -195.866548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.866548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.866548 (E_RNA) where: Base-Base interactions energy: -67.455 where: short stacking energy: -56.621 Base-Backbone interact. energy: 1.001 local terms energy: -129.411754 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -3.639 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -179.511523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.511523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.511523 (E_RNA) where: Base-Base interactions energy: -69.920 where: short stacking energy: -69.151 Base-Backbone interact. energy: -0.285 local terms energy: -109.307205 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -161.871323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.871323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.871323 (E_RNA) where: Base-Base interactions energy: -47.332 where: short stacking energy: -40.610 Base-Backbone interact. energy: -0.062 local terms energy: -114.476943 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: 4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -603.966754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.966754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.966754 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -180.040 Base-Backbone interact. energy: -0.030 local terms energy: -222.144458 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -60.687 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -564.288969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.288969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288969 (E_RNA) where: Base-Base interactions energy: -348.582 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.440 local terms energy: -215.267098 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -29.886 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -528.690626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.690626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690626 (E_RNA) where: Base-Base interactions energy: -340.863 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.562 local terms energy: -187.265955 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -446.864725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.864725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.864725 (E_RNA) where: Base-Base interactions energy: -270.576 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.550 local terms energy: -175.738661 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -385.495250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.495250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.495250 (E_RNA) where: Base-Base interactions energy: -213.019 where: short stacking energy: -99.046 Base-Backbone interact. energy: -0.229 local terms energy: -172.246734 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -341.988244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.988244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.988244 (E_RNA) where: Base-Base interactions energy: -201.392 where: short stacking energy: -88.177 Base-Backbone interact. energy: -0.442 local terms energy: -140.154694 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -209.060355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.060355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.060355 (E_RNA) where: Base-Base interactions energy: -84.009 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.208 local terms energy: -124.843137 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -6.896 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: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -184.671579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.671579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.671579 (E_RNA) where: Base-Base interactions energy: -56.633 where: short stacking energy: -55.729 Base-Backbone interact. energy: -0.326 local terms energy: -127.712966 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -179.253620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.253620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.253620 (E_RNA) where: Base-Base interactions energy: -54.522 where: short stacking energy: -43.350 Base-Backbone interact. energy: -0.045 local terms energy: -124.685946 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -18.781 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: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -167.446134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.446134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.446134 (E_RNA) where: Base-Base interactions energy: -47.731 where: short stacking energy: -39.788 Base-Backbone interact. energy: -0.662 local terms energy: -119.052682 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: 2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -602.846736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.846736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846736 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -174.916 Base-Backbone interact. energy: -0.212 local terms energy: -219.057125 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -585.041217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041217 (E_RNA) where: Base-Base interactions energy: -374.853 where: short stacking energy: -177.757 Base-Backbone interact. energy: 0.685 local terms energy: -210.873064 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -546.516230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.516230 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.712 local terms energy: -189.030515 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -481.381080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.381080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381080 (E_RNA) where: Base-Base interactions energy: -320.534 where: short stacking energy: -134.506 Base-Backbone interact. energy: 1.479 local terms energy: -162.325841 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -409.960798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.960798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.960798 (E_RNA) where: Base-Base interactions energy: -223.463 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.522 local terms energy: -185.975831 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -387.984950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.984950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.984950 (E_RNA) where: Base-Base interactions energy: -239.701 where: short stacking energy: -105.679 Base-Backbone interact. energy: -1.716 local terms energy: -146.568487 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -218.031689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.031689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.031689 (E_RNA) where: Base-Base interactions energy: -82.461 where: short stacking energy: -69.004 Base-Backbone interact. energy: 0.052 local terms energy: -135.623232 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -230.587830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.587830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.587830 (E_RNA) where: Base-Base interactions energy: -87.555 where: short stacking energy: -72.363 Base-Backbone interact. energy: 0.631 local terms energy: -143.664361 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -186.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.340247 (E_RNA) where: Base-Base interactions energy: -55.130 where: short stacking energy: -37.552 Base-Backbone interact. energy: 0.615 local terms energy: -131.825764 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: 9.971 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: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -175.731223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.731223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.731223 (E_RNA) where: Base-Base interactions energy: -63.795 where: short stacking energy: -42.611 Base-Backbone interact. energy: -1.106 local terms energy: -110.830209 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -19.607 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: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -576.342500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342500 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -194.438 Base-Backbone interact. energy: 0.042 local terms energy: -204.524243 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -593.579374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.579374 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.926 local terms energy: -205.233917 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -563.379671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.379671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379671 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -156.387 Base-Backbone interact. energy: 0.870 local terms energy: -192.832903 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -480.958486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.958486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.958486 (E_RNA) where: Base-Base interactions energy: -303.482 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.377 local terms energy: -177.099674 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -385.127590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.127590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.127590 (E_RNA) where: Base-Base interactions energy: -236.130 where: short stacking energy: -98.432 Base-Backbone interact. energy: 2.247 local terms energy: -151.245198 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -342.287256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.287256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.287256 (E_RNA) where: Base-Base interactions energy: -195.360 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.309 local terms energy: -146.617646 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -214.292630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.292630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.292630 (E_RNA) where: Base-Base interactions energy: -80.066 where: short stacking energy: -67.415 Base-Backbone interact. energy: -0.242 local terms energy: -133.985405 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -6.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -207.369172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.369172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.369172 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -60.673 Base-Backbone interact. energy: -0.761 local terms energy: -125.249173 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: 4.142 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -178.769597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.769597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.769597 (E_RNA) where: Base-Base interactions energy: -47.755 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.254 local terms energy: -130.760926 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: 8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -166.720126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.720126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.720126 (E_RNA) where: Base-Base interactions energy: -41.615 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.661 local terms energy: -124.444268 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -613.866050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.866050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.866050 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -175.372 Base-Backbone interact. energy: -0.710 local terms energy: -209.862847 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -551.218515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.218515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.218515 (E_RNA) where: Base-Base interactions energy: -343.651 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.983 local terms energy: -206.584257 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -55.665 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -560.003724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003724 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -161.578 Base-Backbone interact. energy: 1.531 local terms energy: -202.559699 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -40.700 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -491.446372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.446372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.446372 (E_RNA) where: Base-Base interactions energy: -300.087 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.949 local terms energy: -190.410369 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -360.647432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.647432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.647432 (E_RNA) where: Base-Base interactions energy: -196.912 where: short stacking energy: -103.770 Base-Backbone interact. energy: -2.698 local terms energy: -161.037449 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -303.255976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.255976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.255976 (E_RNA) where: Base-Base interactions energy: -142.884 where: short stacking energy: -78.734 Base-Backbone interact. energy: -1.437 local terms energy: -158.934220 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -203.299398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.299398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.299398 (E_RNA) where: Base-Base interactions energy: -76.860 where: short stacking energy: -64.955 Base-Backbone interact. energy: -0.168 local terms energy: -126.270819 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -204.355405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.355405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.355405 (E_RNA) where: Base-Base interactions energy: -78.720 where: short stacking energy: -73.516 Base-Backbone interact. energy: 0.135 local terms energy: -125.770591 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -9.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -185.971816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.971816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.971816 (E_RNA) where: Base-Base interactions energy: -88.273 where: short stacking energy: -44.444 Base-Backbone interact. energy: 0.779 local terms energy: -98.478055 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -6.289 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -177.931507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.931507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.931507 (E_RNA) where: Base-Base interactions energy: -61.961 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.445 local terms energy: -115.525620 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -610.926419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.926419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.926419 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -192.083 Base-Backbone interact. energy: -0.164 local terms energy: -201.264842 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -565.088196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.088196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088196 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -174.377 Base-Backbone interact. energy: 0.033 local terms energy: -191.492171 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -47.360 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -538.736830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.736830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.736830 (E_RNA) where: Base-Base interactions energy: -346.199 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.311 local terms energy: -192.226809 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -476.101839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.101839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.101839 (E_RNA) where: Base-Base interactions energy: -295.939 where: short stacking energy: -138.747 Base-Backbone interact. energy: 0.196 local terms energy: -180.359665 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -406.231626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.231626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.231626 (E_RNA) where: Base-Base interactions energy: -247.888 where: short stacking energy: -127.768 Base-Backbone interact. energy: -0.845 local terms energy: -157.497806 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -317.198417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.198417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.198417 (E_RNA) where: Base-Base interactions energy: -164.468 where: short stacking energy: -99.641 Base-Backbone interact. energy: 1.086 local terms energy: -153.816596 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -201.091227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.091227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.091227 (E_RNA) where: Base-Base interactions energy: -70.764 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.264 local terms energy: -130.064113 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -223.791369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.791369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.791369 (E_RNA) where: Base-Base interactions energy: -85.687 where: short stacking energy: -49.281 Base-Backbone interact. energy: -2.371 local terms energy: -135.733485 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -195.303333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.303333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.303333 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -35.028 Base-Backbone interact. energy: -2.192 local terms energy: -125.874278 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -171.054145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.054145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.054145 (E_RNA) where: Base-Base interactions energy: -66.597 where: short stacking energy: -63.230 Base-Backbone interact. energy: 0.838 local terms energy: -105.295044 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -614.546786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.546786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.546786 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -181.634 Base-Backbone interact. energy: 0.912 local terms energy: -213.543306 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -28.165 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -553.292872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.292872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.292872 (E_RNA) where: Base-Base interactions energy: -347.872 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.035 local terms energy: -205.386748 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -522.292147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.292147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.292147 (E_RNA) where: Base-Base interactions energy: -333.568 where: short stacking energy: -151.459 Base-Backbone interact. energy: -1.886 local terms energy: -186.837815 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -482.166719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.166719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.166719 (E_RNA) where: Base-Base interactions energy: -297.570 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.491 local terms energy: -184.105366 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -400.895754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.895754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.895754 (E_RNA) where: Base-Base interactions energy: -218.908 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.167 local terms energy: -181.820186 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -332.614467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.614467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.614467 (E_RNA) where: Base-Base interactions energy: -180.830 where: short stacking energy: -90.741 Base-Backbone interact. energy: -0.307 local terms energy: -151.477441 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -240.490051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.490051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.490051 (E_RNA) where: Base-Base interactions energy: -114.985 where: short stacking energy: -86.119 Base-Backbone interact. energy: 0.991 local terms energy: -126.496439 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -200.908137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.908137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.908137 (E_RNA) where: Base-Base interactions energy: -63.242 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.546 local terms energy: -137.120231 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -179.620191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.620191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.620191 (E_RNA) where: Base-Base interactions energy: -63.063 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.555 local terms energy: -116.002394 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -161.794578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.794578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.794578 (E_RNA) where: Base-Base interactions energy: -43.223 where: short stacking energy: -28.680 Base-Backbone interact. energy: -1.610 local terms energy: -116.961446 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: 16.251 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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -609.998579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.998579 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -185.820 Base-Backbone interact. energy: -0.236 local terms energy: -200.954795 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -552.267575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267575 (E_RNA) where: Base-Base interactions energy: -355.611 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.342 local terms energy: -196.315216 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -523.926148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.926148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926148 (E_RNA) where: Base-Base interactions energy: -332.248 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.190 local terms energy: -191.488615 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -461.638589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.638589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.638589 (E_RNA) where: Base-Base interactions energy: -299.430 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.635 local terms energy: -161.573478 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -404.017214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.017214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.017214 (E_RNA) where: Base-Base interactions energy: -234.392 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.374 local terms energy: -169.251369 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -315.875436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.875436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.875436 (E_RNA) where: Base-Base interactions energy: -142.717 where: short stacking energy: -76.631 Base-Backbone interact. energy: -1.452 local terms energy: -171.707188 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -238.874019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.874019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.874019 (E_RNA) where: Base-Base interactions energy: -96.989 where: short stacking energy: -84.829 Base-Backbone interact. energy: -0.729 local terms energy: -141.155958 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -223.531758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.531758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.531758 (E_RNA) where: Base-Base interactions energy: -102.733 where: short stacking energy: -68.254 Base-Backbone interact. energy: 0.912 local terms energy: -121.710088 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -197.667968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.667968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.667968 (E_RNA) where: Base-Base interactions energy: -65.207 where: short stacking energy: -60.805 Base-Backbone interact. energy: -0.344 local terms energy: -132.116856 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -188.726408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.726408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.726408 (E_RNA) where: Base-Base interactions energy: -59.309 where: short stacking energy: -40.988 Base-Backbone interact. energy: 0.140 local terms energy: -129.558023 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: 2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -615.930970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.930970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.930970 (E_RNA) where: Base-Base interactions energy: -389.744 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.675 local terms energy: -225.512591 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -550.946376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.946376 (E_RNA) where: Base-Base interactions energy: -353.082 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.279 local terms energy: -197.584833 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -531.218574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.218574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.218574 (E_RNA) where: Base-Base interactions energy: -340.098 where: short stacking energy: -152.818 Base-Backbone interact. energy: 0.203 local terms energy: -191.323240 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -50.126 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -466.635669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.635669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.635669 (E_RNA) where: Base-Base interactions energy: -284.067 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.350 local terms energy: -182.218841 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -447.726148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.726148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726148 (E_RNA) where: Base-Base interactions energy: -270.502 where: short stacking energy: -129.711 Base-Backbone interact. energy: -0.959 local terms energy: -176.265329 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -321.208103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.208103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.208103 (E_RNA) where: Base-Base interactions energy: -176.455 where: short stacking energy: -76.082 Base-Backbone interact. energy: -0.704 local terms energy: -144.048735 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -301.619028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.619028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.619028 (E_RNA) where: Base-Base interactions energy: -160.432 where: short stacking energy: -97.651 Base-Backbone interact. energy: 3.540 local terms energy: -144.727133 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -191.223578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.223578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.223578 (E_RNA) where: Base-Base interactions energy: -60.208 where: short stacking energy: -55.169 Base-Backbone interact. energy: -0.536 local terms energy: -130.479969 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: 3.539 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: 72 Temperature: 1.300000 Total energy: -176.923286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.923286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.923286 (E_RNA) where: Base-Base interactions energy: -43.058 where: short stacking energy: -31.562 Base-Backbone interact. energy: -0.889 local terms energy: -132.976891 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -173.132361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.132361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.132361 (E_RNA) where: Base-Base interactions energy: -52.304 where: short stacking energy: -52.304 Base-Backbone interact. energy: -0.907 local terms energy: -119.921050 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: 5.296 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: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -614.614227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.614227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614227 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.667 local terms energy: -218.296251 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -592.178809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178809 (E_RNA) where: Base-Base interactions energy: -371.841 where: short stacking energy: -181.788 Base-Backbone interact. energy: -0.283 local terms energy: -220.054793 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -542.104023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.104023 (E_RNA) where: Base-Base interactions energy: -346.318 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.215 local terms energy: -195.571325 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -53.630 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -449.868192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.868192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.868192 (E_RNA) where: Base-Base interactions energy: -266.446 where: short stacking energy: -136.647 Base-Backbone interact. energy: -0.226 local terms energy: -183.196454 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -40.556 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -367.975758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.975758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.975758 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -113.271 Base-Backbone interact. energy: 1.434 local terms energy: -159.419722 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -319.790008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.790008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.790008 (E_RNA) where: Base-Base interactions energy: -158.389 where: short stacking energy: -91.943 Base-Backbone interact. energy: -1.791 local terms energy: -159.610482 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -21.219 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -309.438329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.438329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.438329 (E_RNA) where: Base-Base interactions energy: -159.345 where: short stacking energy: -89.831 Base-Backbone interact. energy: 0.043 local terms energy: -150.135900 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -186.924852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.924852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.924852 (E_RNA) where: Base-Base interactions energy: -60.489 where: short stacking energy: -47.388 Base-Backbone interact. energy: -0.832 local terms energy: -125.603538 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -192.492774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.492774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.492774 (E_RNA) where: Base-Base interactions energy: -60.780 where: short stacking energy: -49.149 Base-Backbone interact. energy: -0.725 local terms energy: -130.987538 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -177.798398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.798398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.798398 (E_RNA) where: Base-Base interactions energy: -60.296 where: short stacking energy: -47.101 Base-Backbone interact. energy: -1.175 local terms energy: -116.326850 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: 7.566 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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -604.915197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.915197 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.141 local terms energy: -205.531865 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -591.925502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925502 (E_RNA) where: Base-Base interactions energy: -382.385 where: short stacking energy: -183.989 Base-Backbone interact. energy: -0.502 local terms energy: -209.038066 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -570.607902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607902 (E_RNA) where: Base-Base interactions energy: -367.898 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.633 local terms energy: -202.077058 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -475.199686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.199686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.199686 (E_RNA) where: Base-Base interactions energy: -276.626 where: short stacking energy: -120.847 Base-Backbone interact. energy: 0.840 local terms energy: -199.414558 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -378.671389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.671389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.671389 (E_RNA) where: Base-Base interactions energy: -211.131 where: short stacking energy: -108.721 Base-Backbone interact. energy: -1.128 local terms energy: -166.412635 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -305.817193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.817193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.817193 (E_RNA) where: Base-Base interactions energy: -163.340 where: short stacking energy: -99.823 Base-Backbone interact. energy: 0.571 local terms energy: -143.047493 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -246.057075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.057075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.057075 (E_RNA) where: Base-Base interactions energy: -110.154 where: short stacking energy: -76.409 Base-Backbone interact. energy: 1.304 local terms energy: -137.207565 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -199.688743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.688743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.688743 (E_RNA) where: Base-Base interactions energy: -65.364 where: short stacking energy: -56.473 Base-Backbone interact. energy: -0.245 local terms energy: -134.079185 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -184.023928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.023928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.023928 (E_RNA) where: Base-Base interactions energy: -62.197 where: short stacking energy: -51.935 Base-Backbone interact. energy: 0.149 local terms energy: -121.975780 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -175.745244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.745244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.745244 (E_RNA) where: Base-Base interactions energy: -56.217 where: short stacking energy: -48.583 Base-Backbone interact. energy: 0.061 local terms energy: -119.589275 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: 4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -596.215801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.215801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.215801 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -165.342 Base-Backbone interact. energy: -1.036 local terms energy: -201.689372 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -47.172 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -589.869679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869679 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -181.993 Base-Backbone interact. energy: -0.372 local terms energy: -202.107548 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -58.806 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: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -559.712535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.712535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.712535 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.190 local terms energy: -197.753652 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -48.078 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -469.531893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.531893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.531893 (E_RNA) where: Base-Base interactions energy: -278.303 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.126 local terms energy: -191.103281 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -372.190581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.190581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.190581 (E_RNA) where: Base-Base interactions energy: -217.017 where: short stacking energy: -126.988 Base-Backbone interact. energy: 1.834 local terms energy: -157.007492 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -304.641122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.641122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.641122 (E_RNA) where: Base-Base interactions energy: -151.221 where: short stacking energy: -97.188 Base-Backbone interact. energy: -1.345 local terms energy: -152.074758 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -18.449 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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -203.951216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.951216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.951216 (E_RNA) where: Base-Base interactions energy: -81.211 where: short stacking energy: -54.562 Base-Backbone interact. energy: -0.715 local terms energy: -122.025025 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -183.131371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.131371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.131371 (E_RNA) where: Base-Base interactions energy: -65.076 where: short stacking energy: -65.949 Base-Backbone interact. energy: -0.813 local terms energy: -117.241724 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: 2.829 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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -180.690421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.690421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.690421 (E_RNA) where: Base-Base interactions energy: -67.711 where: short stacking energy: -56.427 Base-Backbone interact. energy: -0.862 local terms energy: -112.116964 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -168.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.671492 (E_RNA) where: Base-Base interactions energy: -55.266 where: short stacking energy: -43.596 Base-Backbone interact. energy: 1.598 local terms energy: -115.003952 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: 4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -603.939133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939133 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -179.253 Base-Backbone interact. energy: -0.573 local terms energy: -216.914398 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -583.881467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.881467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881467 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.580 local terms energy: -209.241328 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -528.739567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.739567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.739567 (E_RNA) where: Base-Base interactions energy: -336.294 where: short stacking energy: -154.415 Base-Backbone interact. energy: -2.309 local terms energy: -190.136343 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -46.242 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -457.277308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.277308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.277308 (E_RNA) where: Base-Base interactions energy: -276.732 where: short stacking energy: -142.825 Base-Backbone interact. energy: 0.724 local terms energy: -181.269826 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -328.198283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.198283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.198283 (E_RNA) where: Base-Base interactions energy: -172.930 where: short stacking energy: -76.685 Base-Backbone interact. energy: 2.004 local terms energy: -157.272657 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -319.575249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.575249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.575249 (E_RNA) where: Base-Base interactions energy: -158.684 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.592 local terms energy: -160.298956 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -232.611450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.611450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.611450 (E_RNA) where: Base-Base interactions energy: -110.068 where: short stacking energy: -70.127 Base-Backbone interact. energy: 0.756 local terms energy: -123.299492 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.991 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: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -197.911048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.911048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.911048 (E_RNA) where: Base-Base interactions energy: -87.205 where: short stacking energy: -69.700 Base-Backbone interact. energy: -0.448 local terms energy: -110.258016 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -191.734636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.734636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.734636 (E_RNA) where: Base-Base interactions energy: -64.322 where: short stacking energy: -49.128 Base-Backbone interact. energy: 0.645 local terms energy: -128.057232 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -3.667 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -175.015272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.015272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.015272 (E_RNA) where: Base-Base interactions energy: -68.290 where: short stacking energy: -48.970 Base-Backbone interact. energy: 0.825 local terms energy: -107.550961 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: 8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -595.324607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.324607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.324607 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.719 local terms energy: -201.822611 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -52.946 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -583.282703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282703 (E_RNA) where: Base-Base interactions energy: -376.809 where: short stacking energy: -163.721 Base-Backbone interact. energy: 0.767 local terms energy: -207.240693 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -526.237720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.237720 (E_RNA) where: Base-Base interactions energy: -338.838 where: short stacking energy: -150.342 Base-Backbone interact. energy: -1.152 local terms energy: -186.247056 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -41.702 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -451.188335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.188335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.188335 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.612 local terms energy: -191.373961 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -42.541 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: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -337.529463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.529463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.529463 (E_RNA) where: Base-Base interactions energy: -194.477 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.462 local terms energy: -142.590622 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -24.508 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: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -319.435642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.435642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.435642 (E_RNA) where: Base-Base interactions energy: -163.195 where: short stacking energy: -96.655 Base-Backbone interact. energy: -0.565 local terms energy: -155.674892 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -218.530622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.530622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.530622 (E_RNA) where: Base-Base interactions energy: -76.730 where: short stacking energy: -66.511 Base-Backbone interact. energy: -0.248 local terms energy: -141.553105 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -222.902429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.902429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.902429 (E_RNA) where: Base-Base interactions energy: -111.306 where: short stacking energy: -57.892 Base-Backbone interact. energy: 0.068 local terms energy: -111.664440 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: 3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -166.273770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.273770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.273770 (E_RNA) where: Base-Base interactions energy: -60.927 where: short stacking energy: -52.802 Base-Backbone interact. energy: -0.575 local terms energy: -104.772695 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -156.402165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.402165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.402165 (E_RNA) where: Base-Base interactions energy: -61.212 where: short stacking energy: -45.492 Base-Backbone interact. energy: -1.391 local terms energy: -93.798949 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: 7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -583.124768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.124768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124768 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -174.767 Base-Backbone interact. energy: 0.570 local terms energy: -211.080143 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -57.525 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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -608.602079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.602079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.602079 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -187.328 Base-Backbone interact. energy: -0.346 local terms energy: -223.304040 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -541.253287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.253287 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -168.332 Base-Backbone interact. energy: -1.439 local terms energy: -177.641375 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -470.929213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.929213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.929213 (E_RNA) where: Base-Base interactions energy: -272.924 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.194 local terms energy: -197.810758 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -306.757795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.757795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.757795 (E_RNA) where: Base-Base interactions energy: -132.337 where: short stacking energy: -100.331 Base-Backbone interact. energy: -0.161 local terms energy: -174.259491 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -307.364379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.364379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.364379 (E_RNA) where: Base-Base interactions energy: -163.981 where: short stacking energy: -96.402 Base-Backbone interact. energy: 0.276 local terms energy: -143.659998 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -209.248744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.248744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.248744 (E_RNA) where: Base-Base interactions energy: -82.789 where: short stacking energy: -66.559 Base-Backbone interact. energy: 1.644 local terms energy: -128.104065 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -188.902532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.902532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.902532 (E_RNA) where: Base-Base interactions energy: -71.558 where: short stacking energy: -58.677 Base-Backbone interact. energy: 2.933 local terms energy: -120.276663 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -8.498 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: 78 Temperature: 1.300000 Total energy: -203.008006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.008006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.008006 (E_RNA) where: Base-Base interactions energy: -73.736 where: short stacking energy: -47.580 Base-Backbone interact. energy: -1.127 local terms energy: -128.144488 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -181.735196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.735196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.735196 (E_RNA) where: Base-Base interactions energy: -60.994 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.273 local terms energy: -120.467550 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -597.629992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629992 (E_RNA) where: Base-Base interactions energy: -367.074 where: short stacking energy: -180.461 Base-Backbone interact. energy: -0.802 local terms energy: -229.754555 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -56.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -584.252352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.252352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.252352 (E_RNA) where: Base-Base interactions energy: -359.679 where: short stacking energy: -184.423 Base-Backbone interact. energy: -0.056 local terms energy: -224.516383 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -582.913918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.913918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.913918 (E_RNA) where: Base-Base interactions energy: -383.523 where: short stacking energy: -180.874 Base-Backbone interact. energy: -1.553 local terms energy: -197.838084 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -51.889 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -457.541914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.541914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.541914 (E_RNA) where: Base-Base interactions energy: -260.320 where: short stacking energy: -142.514 Base-Backbone interact. energy: -0.287 local terms energy: -196.935010 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -322.260524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.260524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.260524 (E_RNA) where: Base-Base interactions energy: -182.867 where: short stacking energy: -119.719 Base-Backbone interact. energy: 0.746 local terms energy: -140.139712 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -340.931529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.931529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.931529 (E_RNA) where: Base-Base interactions energy: -188.999 where: short stacking energy: -94.572 Base-Backbone interact. energy: 0.564 local terms energy: -152.496901 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -207.006386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.006386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.006386 (E_RNA) where: Base-Base interactions energy: -61.202 where: short stacking energy: -54.764 Base-Backbone interact. energy: -1.375 local terms energy: -144.429409 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -222.116980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.116980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.116980 (E_RNA) where: Base-Base interactions energy: -99.276 where: short stacking energy: -56.859 Base-Backbone interact. energy: 0.881 local terms energy: -123.721959 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -183.152989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.152989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.152989 (E_RNA) where: Base-Base interactions energy: -72.781 where: short stacking energy: -62.333 Base-Backbone interact. energy: -1.066 local terms energy: -109.305947 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -188.942064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.942064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.942064 (E_RNA) where: Base-Base interactions energy: -62.071 where: short stacking energy: -52.166 Base-Backbone interact. energy: -0.556 local terms energy: -126.315385 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -2.058 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -599.696655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.696655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.696655 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.459 local terms energy: -184.768300 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -587.763226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763226 (E_RNA) where: Base-Base interactions energy: -371.622 where: short stacking energy: -176.761 Base-Backbone interact. energy: -0.228 local terms energy: -215.913066 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -549.074666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.074666 (E_RNA) where: Base-Base interactions energy: -343.921 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.702 local terms energy: -204.451760 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -54.092 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -475.381625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.381625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.381625 (E_RNA) where: Base-Base interactions energy: -283.399 where: short stacking energy: -155.699 Base-Backbone interact. energy: 0.711 local terms energy: -192.694081 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.145 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: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -358.108233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.108233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.108233 (E_RNA) where: Base-Base interactions energy: -201.073 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.328 local terms energy: -156.706979 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -277.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889871 (E_RNA) where: Base-Base interactions energy: -132.420 where: short stacking energy: -95.318 Base-Backbone interact. energy: -0.476 local terms energy: -144.993768 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -13.868 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: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -224.390485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.390485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.390485 (E_RNA) where: Base-Base interactions energy: -116.643 where: short stacking energy: -39.797 Base-Backbone interact. energy: -1.391 local terms energy: -106.356750 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: 5.490 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: 80 Temperature: 1.250000 Total energy: -184.921215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.921215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.921215 (E_RNA) where: Base-Base interactions energy: -77.319 where: short stacking energy: -57.784 Base-Backbone interact. energy: -1.282 local terms energy: -106.320283 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: 6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -187.858355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.858355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.858355 (E_RNA) where: Base-Base interactions energy: -63.399 where: short stacking energy: -52.683 Base-Backbone interact. energy: -0.854 local terms energy: -123.605132 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -171.503643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.503643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.503643 (E_RNA) where: Base-Base interactions energy: -60.960 where: short stacking energy: -54.084 Base-Backbone interact. energy: 1.364 local terms energy: -111.907917 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: 8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -613.679869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.679869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.679869 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -177.447 Base-Backbone interact. energy: -1.663 local terms energy: -206.845404 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -570.587080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.587080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587080 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -173.446 Base-Backbone interact. energy: 1.596 local terms energy: -207.166730 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -558.238460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.238460 (E_RNA) where: Base-Base interactions energy: -355.119 where: short stacking energy: -172.146 Base-Backbone interact. energy: 0.735 local terms energy: -203.853938 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -55.986 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -454.833998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.833998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.833998 (E_RNA) where: Base-Base interactions energy: -273.421 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.146 local terms energy: -181.267247 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -23.548 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -404.915776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.915776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.915776 (E_RNA) where: Base-Base interactions energy: -224.786 where: short stacking energy: -124.367 Base-Backbone interact. energy: -0.702 local terms energy: -179.428029 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -252.363661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.363661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.363661 (E_RNA) where: Base-Base interactions energy: -99.448 where: short stacking energy: -95.730 Base-Backbone interact. energy: 0.065 local terms energy: -152.980426 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -25.851 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -216.598306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.598306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.598306 (E_RNA) where: Base-Base interactions energy: -79.984 where: short stacking energy: -71.427 Base-Backbone interact. energy: -0.254 local terms energy: -136.360035 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -9.419 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -186.332056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.332056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.332056 (E_RNA) where: Base-Base interactions energy: -56.536 where: short stacking energy: -48.688 Base-Backbone interact. energy: 0.284 local terms energy: -130.079839 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -187.678196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.678196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.678196 (E_RNA) where: Base-Base interactions energy: -63.660 where: short stacking energy: -46.621 Base-Backbone interact. energy: 1.898 local terms energy: -125.915970 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -153.469571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.469571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.469571 (E_RNA) where: Base-Base interactions energy: -36.231 where: short stacking energy: -29.273 Base-Backbone interact. energy: 2.353 local terms energy: -119.591660 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: 10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -594.185489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.185489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185489 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.529 local terms energy: -216.130218 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -608.532742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.532742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.532742 (E_RNA) where: Base-Base interactions energy: -396.389 where: short stacking energy: -178.501 Base-Backbone interact. energy: -0.072 local terms energy: -212.071494 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -565.285691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.285691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.285691 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.226 local terms energy: -206.065738 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -448.405648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.405648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.405648 (E_RNA) where: Base-Base interactions energy: -256.191 where: short stacking energy: -138.334 Base-Backbone interact. energy: 0.275 local terms energy: -192.489953 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -402.288248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.288248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.288248 (E_RNA) where: Base-Base interactions energy: -222.490 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.288 local terms energy: -179.510347 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -46.404 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: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -253.414948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.414948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.414948 (E_RNA) where: Base-Base interactions energy: -114.250 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.346 local terms energy: -138.819200 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -18.136 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -231.100541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.100541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.100541 (E_RNA) where: Base-Base interactions energy: -100.234 where: short stacking energy: -60.283 Base-Backbone interact. energy: -2.185 local terms energy: -128.680763 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -185.992511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.992511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.992511 (E_RNA) where: Base-Base interactions energy: -52.844 where: short stacking energy: -50.004 Base-Backbone interact. energy: -0.308 local terms energy: -132.839945 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -205.195881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.195881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.195881 (E_RNA) where: Base-Base interactions energy: -84.683 where: short stacking energy: -50.267 Base-Backbone interact. energy: -0.530 local terms energy: -119.982879 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -170.274111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.274111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.274111 (E_RNA) where: Base-Base interactions energy: -62.841 where: short stacking energy: -50.194 Base-Backbone interact. energy: 0.017 local terms energy: -107.449423 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: 6.638 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -592.990455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990455 (E_RNA) where: Base-Base interactions energy: -373.982 where: short stacking energy: -178.859 Base-Backbone interact. energy: 0.222 local terms energy: -219.230680 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -588.624667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.624667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.624667 (E_RNA) where: Base-Base interactions energy: -370.583 where: short stacking energy: -179.918 Base-Backbone interact. energy: 2.320 local terms energy: -220.362126 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -591.124450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124450 (E_RNA) where: Base-Base interactions energy: -390.882 where: short stacking energy: -182.055 Base-Backbone interact. energy: 0.098 local terms energy: -200.339997 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -460.601442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.601442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.601442 (E_RNA) where: Base-Base interactions energy: -264.582 where: short stacking energy: -143.509 Base-Backbone interact. energy: 0.328 local terms energy: -196.347462 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -379.297673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.297673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.297673 (E_RNA) where: Base-Base interactions energy: -206.212 where: short stacking energy: -109.258 Base-Backbone interact. energy: -0.994 local terms energy: -172.091187 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -28.083 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -266.792373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.792373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.792373 (E_RNA) where: Base-Base interactions energy: -132.683 where: short stacking energy: -91.541 Base-Backbone interact. energy: 0.307 local terms energy: -134.416675 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -15.308 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: 83 Temperature: 1.200000 Total energy: -257.039588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.039588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.039588 (E_RNA) where: Base-Base interactions energy: -110.871 where: short stacking energy: -72.956 Base-Backbone interact. energy: -0.164 local terms energy: -146.004293 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -11.159 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -205.827114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.827114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.827114 (E_RNA) where: Base-Base interactions energy: -83.145 where: short stacking energy: -61.513 Base-Backbone interact. energy: -0.318 local terms energy: -122.364069 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -194.173355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.173355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.173355 (E_RNA) where: Base-Base interactions energy: -63.462 where: short stacking energy: -59.862 Base-Backbone interact. energy: -0.819 local terms energy: -129.892213 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: 6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -174.958563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.958563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.958563 (E_RNA) where: Base-Base interactions energy: -57.323 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.337 local terms energy: -117.298172 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -2.705 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -590.419826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.419826 (E_RNA) where: Base-Base interactions energy: -371.767 where: short stacking energy: -180.813 Base-Backbone interact. energy: -1.600 local terms energy: -217.052308 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -53.535 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -577.899094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.899094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.899094 (E_RNA) where: Base-Base interactions energy: -360.843 where: short stacking energy: -165.845 Base-Backbone interact. energy: 1.394 local terms energy: -218.449599 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -49.998 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -571.400431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400431 (E_RNA) where: Base-Base interactions energy: -362.455 where: short stacking energy: -179.834 Base-Backbone interact. energy: -1.389 local terms energy: -207.556187 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -448.470969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.470969 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -130.809 Base-Backbone interact. energy: -1.240 local terms energy: -186.304157 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -378.216727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.216727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.216727 (E_RNA) where: Base-Base interactions energy: -205.469 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.537 local terms energy: -172.210515 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -239.205715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.205715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.205715 (E_RNA) where: Base-Base interactions energy: -107.325 where: short stacking energy: -56.880 Base-Backbone interact. energy: -1.495 local terms energy: -130.385540 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.214 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -268.189961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.189961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.189961 (E_RNA) where: Base-Base interactions energy: -134.533 where: short stacking energy: -72.063 Base-Backbone interact. energy: -1.254 local terms energy: -132.403147 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -200.750277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.750277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.750277 (E_RNA) where: Base-Base interactions energy: -70.869 where: short stacking energy: -58.573 Base-Backbone interact. energy: 0.391 local terms energy: -130.272828 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -189.042230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.042230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042230 (E_RNA) where: Base-Base interactions energy: -60.717 where: short stacking energy: -47.273 Base-Backbone interact. energy: 1.819 local terms energy: -130.143964 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: 5.644 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -182.673880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.673880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.673880 (E_RNA) where: Base-Base interactions energy: -73.328 where: short stacking energy: -54.326 Base-Backbone interact. energy: 0.418 local terms energy: -109.764153 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -593.171594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.171594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171594 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -178.812 Base-Backbone interact. energy: -0.255 local terms energy: -214.495863 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -589.230378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.230378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.230378 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.153 local terms energy: -203.430774 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -49.621 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: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -554.775995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775995 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.403 local terms energy: -199.058461 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -465.630460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.630460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.630460 (E_RNA) where: Base-Base interactions energy: -270.808 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.400 local terms energy: -194.421940 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -42.618 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: 85 Temperature: 1.100000 Total energy: -378.208827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.208827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.208827 (E_RNA) where: Base-Base interactions energy: -220.106 where: short stacking energy: -105.253 Base-Backbone interact. energy: 0.409 local terms energy: -158.511771 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -253.355665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.355665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.355665 (E_RNA) where: Base-Base interactions energy: -110.854 where: short stacking energy: -62.089 Base-Backbone interact. energy: -0.975 local terms energy: -141.527149 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -5.640 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: 85 Temperature: 1.200000 Total energy: -275.350147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.350147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.350147 (E_RNA) where: Base-Base interactions energy: -145.193 where: short stacking energy: -83.106 Base-Backbone interact. energy: -1.030 local terms energy: -129.127388 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -194.038175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.038175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.038175 (E_RNA) where: Base-Base interactions energy: -69.193 where: short stacking energy: -51.601 Base-Backbone interact. energy: -1.949 local terms energy: -122.896601 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: 3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -176.762510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.762510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.762510 (E_RNA) where: Base-Base interactions energy: -54.054 where: short stacking energy: -43.250 Base-Backbone interact. energy: 0.793 local terms energy: -123.500872 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -18.744 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: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -177.784511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.784511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.784511 (E_RNA) where: Base-Base interactions energy: -62.024 where: short stacking energy: -40.470 Base-Backbone interact. energy: 0.418 local terms energy: -116.178798 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -596.115469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115469 (E_RNA) where: Base-Base interactions energy: -385.678 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.495 local terms energy: -209.942601 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -600.489195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.489195 (E_RNA) where: Base-Base interactions energy: -390.419 where: short stacking energy: -198.552 Base-Backbone interact. energy: -0.874 local terms energy: -209.196754 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -549.409585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.409585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409585 (E_RNA) where: Base-Base interactions energy: -352.821 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.858 local terms energy: -195.731373 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -430.787268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.787268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.787268 (E_RNA) where: Base-Base interactions energy: -256.013 where: short stacking energy: -130.841 Base-Backbone interact. energy: -0.033 local terms energy: -174.741239 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -40.018 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: 86 Temperature: 1.100000 Total energy: -401.654482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.654482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.654482 (E_RNA) where: Base-Base interactions energy: -216.631 where: short stacking energy: -114.286 Base-Backbone interact. energy: -0.201 local terms energy: -184.823255 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -235.349385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.349385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.349385 (E_RNA) where: Base-Base interactions energy: -93.405 where: short stacking energy: -81.371 Base-Backbone interact. energy: -0.463 local terms energy: -141.482133 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -265.580012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.580012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.580012 (E_RNA) where: Base-Base interactions energy: -127.947 where: short stacking energy: -61.265 Base-Backbone interact. energy: -0.580 local terms energy: -137.052895 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -10.175 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -192.273378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.273378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.273378 (E_RNA) where: Base-Base interactions energy: -87.213 where: short stacking energy: -53.657 Base-Backbone interact. energy: -0.278 local terms energy: -104.782631 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: 5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -188.090913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.090913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.090913 (E_RNA) where: Base-Base interactions energy: -84.528 where: short stacking energy: -43.103 Base-Backbone interact. energy: -0.896 local terms energy: -102.666842 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: 4.448 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: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -171.201740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.201740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.201740 (E_RNA) where: Base-Base interactions energy: -67.777 where: short stacking energy: -53.005 Base-Backbone interact. energy: 2.371 local terms energy: -105.795997 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: 2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -591.088585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.088585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088585 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -175.026 Base-Backbone interact. energy: 1.290 local terms energy: -201.997830 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -47.838 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -574.736561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.736561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736561 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -162.383 Base-Backbone interact. energy: 7.011 local terms energy: -207.613094 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -28.995 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: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -551.984599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.984599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.984599 (E_RNA) where: Base-Base interactions energy: -348.178 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.248 local terms energy: -203.557690 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -477.255616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.255616 (E_RNA) where: Base-Base interactions energy: -299.638 where: short stacking energy: -167.123 Base-Backbone interact. energy: 0.439 local terms energy: -178.056866 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -372.864423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.864423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.864423 (E_RNA) where: Base-Base interactions energy: -192.295 where: short stacking energy: -95.292 Base-Backbone interact. energy: -0.275 local terms energy: -180.293820 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -221.622328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.622328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.622328 (E_RNA) where: Base-Base interactions energy: -100.821 where: short stacking energy: -61.446 Base-Backbone interact. energy: -0.131 local terms energy: -120.670469 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -222.341024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.341024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.341024 (E_RNA) where: Base-Base interactions energy: -93.494 where: short stacking energy: -61.141 Base-Backbone interact. energy: 0.287 local terms energy: -129.133949 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -8.607 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -202.827838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.827838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.827838 (E_RNA) where: Base-Base interactions energy: -84.467 where: short stacking energy: -52.162 Base-Backbone interact. energy: 2.308 local terms energy: -120.668712 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -16.388 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -193.099353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.099353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.099353 (E_RNA) where: Base-Base interactions energy: -61.814 where: short stacking energy: -56.464 Base-Backbone interact. energy: 0.053 local terms energy: -131.337926 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -157.167816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.167816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.167816 (E_RNA) where: Base-Base interactions energy: -57.531 where: short stacking energy: -43.894 Base-Backbone interact. energy: 2.911 local terms energy: -102.547782 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: 3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -594.957856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957856 (E_RNA) where: Base-Base interactions energy: -397.194 where: short stacking energy: -177.439 Base-Backbone interact. energy: -0.569 local terms energy: -197.194221 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -590.299513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.299513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299513 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -184.809 Base-Backbone interact. energy: 0.360 local terms energy: -210.715415 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -57.870 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: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -547.777905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777905 (E_RNA) where: Base-Base interactions energy: -338.306 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.540 local terms energy: -208.931937 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -53.651 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -462.957344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.957344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.957344 (E_RNA) where: Base-Base interactions energy: -274.462 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.603 local terms energy: -187.892430 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -395.217651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.217651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.217651 (E_RNA) where: Base-Base interactions energy: -243.522 where: short stacking energy: -129.216 Base-Backbone interact. energy: -0.254 local terms energy: -151.441946 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -222.156698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.156698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.156698 (E_RNA) where: Base-Base interactions energy: -70.423 where: short stacking energy: -59.452 Base-Backbone interact. energy: -0.087 local terms energy: -151.647330 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -16.189 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -206.589295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.589295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.589295 (E_RNA) where: Base-Base interactions energy: -82.268 where: short stacking energy: -72.065 Base-Backbone interact. energy: -0.853 local terms energy: -123.468860 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -8.961 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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -191.768561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.768561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.768561 (E_RNA) where: Base-Base interactions energy: -81.071 where: short stacking energy: -46.421 Base-Backbone interact. energy: -1.682 local terms energy: -109.015289 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 11.976 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -180.544041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.544041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.544041 (E_RNA) where: Base-Base interactions energy: -55.933 where: short stacking energy: -37.448 Base-Backbone interact. energy: -1.539 local terms energy: -123.072459 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: 10.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -172.934476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.934476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.934476 (E_RNA) where: Base-Base interactions energy: -58.982 where: short stacking energy: -31.662 Base-Backbone interact. energy: -2.310 local terms energy: -111.642290 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: 5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -606.634585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.634585 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -171.803 Base-Backbone interact. energy: -1.194 local terms energy: -192.251370 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -48.411 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: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -565.677561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677561 (E_RNA) where: Base-Base interactions energy: -364.965 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.910 local terms energy: -199.802608 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -563.153386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.153386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153386 (E_RNA) where: Base-Base interactions energy: -357.746 where: short stacking energy: -169.547 Base-Backbone interact. energy: 0.623 local terms energy: -206.030093 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -456.877630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.877630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.877630 (E_RNA) where: Base-Base interactions energy: -269.296 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.160 local terms energy: -187.422594 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -391.698082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.698082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.698082 (E_RNA) where: Base-Base interactions energy: -229.022 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.936 local terms energy: -161.740262 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -244.223179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.223179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.223179 (E_RNA) where: Base-Base interactions energy: -92.601 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.239 local terms energy: -151.383471 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -213.648280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.648280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.648280 (E_RNA) where: Base-Base interactions energy: -84.975 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.171 local terms energy: -128.502956 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -200.597413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.597413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.597413 (E_RNA) where: Base-Base interactions energy: -77.120 where: short stacking energy: -43.978 Base-Backbone interact. energy: 1.723 local terms energy: -125.200518 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -178.942731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.942731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.942731 (E_RNA) where: Base-Base interactions energy: -62.290 where: short stacking energy: -49.128 Base-Backbone interact. energy: -0.286 local terms energy: -116.366526 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -21.648 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: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -162.701856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.701856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.701856 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -35.456 Base-Backbone interact. energy: -0.660 local terms energy: -122.285598 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: 8.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -598.032578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.032578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032578 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -171.025 Base-Backbone interact. energy: -1.201 local terms energy: -190.246633 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -45.228 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -583.576336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576336 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -173.369 Base-Backbone interact. energy: -0.306 local terms energy: -197.547520 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -55.897 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -563.007812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.007812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.007812 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.586 local terms energy: -195.996846 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -448.953892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.953892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.953892 (E_RNA) where: Base-Base interactions energy: -263.245 where: short stacking energy: -141.285 Base-Backbone interact. energy: 0.836 local terms energy: -186.544918 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -43.179 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: 90 Temperature: 1.100000 Total energy: -396.721859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.721859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.721859 (E_RNA) where: Base-Base interactions energy: -219.203 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.713 local terms energy: -176.805907 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -232.687053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.687053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.687053 (E_RNA) where: Base-Base interactions energy: -102.926 where: short stacking energy: -77.785 Base-Backbone interact. energy: -1.575 local terms energy: -128.185845 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -16.263 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -195.051973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.051973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.051973 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -66.239 Base-Backbone interact. energy: -0.360 local terms energy: -122.764064 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -211.758816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.758816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.758816 (E_RNA) where: Base-Base interactions energy: -86.635 where: short stacking energy: -44.625 Base-Backbone interact. energy: -0.269 local terms energy: -124.854558 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: 8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -185.464864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.464864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.464864 (E_RNA) where: Base-Base interactions energy: -56.442 where: short stacking energy: -53.444 Base-Backbone interact. energy: 0.377 local terms energy: -129.399562 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -157.684467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.684467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.684467 (E_RNA) where: Base-Base interactions energy: -45.987 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.162 local terms energy: -111.535870 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: 3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -588.739146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.739146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739146 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -169.751 Base-Backbone interact. energy: -1.416 local terms energy: -198.723884 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.675 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: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -579.725179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.725179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725179 (E_RNA) where: Base-Base interactions energy: -378.845 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.303 local terms energy: -200.576961 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -579.329748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329748 (E_RNA) where: Base-Base interactions energy: -361.792 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.843 local terms energy: -216.694974 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -405.074607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.074607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.074607 (E_RNA) where: Base-Base interactions energy: -245.255 where: short stacking energy: -130.339 Base-Backbone interact. energy: 2.534 local terms energy: -162.353879 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -35.807 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -433.700709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.700709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.700709 (E_RNA) where: Base-Base interactions energy: -258.413 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.328 local terms energy: -174.959720 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -254.300358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.300358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.300358 (E_RNA) where: Base-Base interactions energy: -117.795 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.346 local terms energy: -136.160004 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -6.289 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -213.900905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.900905 (E_RNA) where: Base-Base interactions energy: -79.837 where: short stacking energy: -55.850 Base-Backbone interact. energy: 0.654 local terms energy: -134.717992 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: 2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -182.940846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.940846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.940846 (E_RNA) where: Base-Base interactions energy: -59.252 where: short stacking energy: -25.065 Base-Backbone interact. energy: -1.301 local terms energy: -122.387974 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: 8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -199.622151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.622151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.622151 (E_RNA) where: Base-Base interactions energy: -66.795 where: short stacking energy: -53.197 Base-Backbone interact. energy: -0.144 local terms energy: -132.682431 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -168.536003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.536003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.536003 (E_RNA) where: Base-Base interactions energy: -52.839 where: short stacking energy: -37.040 Base-Backbone interact. energy: -1.381 local terms energy: -114.316366 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: 6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -603.256067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.256067 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -168.254 Base-Backbone interact. energy: -1.134 local terms energy: -209.310588 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -588.700000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700000 (E_RNA) where: Base-Base interactions energy: -382.993 where: short stacking energy: -180.081 Base-Backbone interact. energy: -0.672 local terms energy: -205.035352 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -587.147821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147821 (E_RNA) where: Base-Base interactions energy: -367.278 where: short stacking energy: -179.155 Base-Backbone interact. energy: -1.212 local terms energy: -218.658619 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -406.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.332115 (E_RNA) where: Base-Base interactions energy: -228.485 where: short stacking energy: -114.942 Base-Backbone interact. energy: -1.169 local terms energy: -176.677421 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -427.252484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.252484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.252484 (E_RNA) where: Base-Base interactions energy: -251.351 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.670 local terms energy: -175.230880 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -32.621 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -238.256783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.256783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.256783 (E_RNA) where: Base-Base interactions energy: -101.843 where: short stacking energy: -71.360 Base-Backbone interact. energy: 0.498 local terms energy: -136.911105 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -9.211 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -213.650989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.650989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.650989 (E_RNA) where: Base-Base interactions energy: -75.958 where: short stacking energy: -51.787 Base-Backbone interact. energy: -2.851 local terms energy: -134.842961 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -218.748113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.748113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.748113 (E_RNA) where: Base-Base interactions energy: -98.299 where: short stacking energy: -61.614 Base-Backbone interact. energy: 1.722 local terms energy: -122.170813 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -181.867615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.867615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.867615 (E_RNA) where: Base-Base interactions energy: -65.377 where: short stacking energy: -57.479 Base-Backbone interact. energy: 1.531 local terms energy: -118.021760 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -199.854116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.854116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.854116 (E_RNA) where: Base-Base interactions energy: -68.991 where: short stacking energy: -61.202 Base-Backbone interact. energy: -0.548 local terms energy: -130.315204 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -594.536290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.536290 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -163.724 Base-Backbone interact. energy: 0.728 local terms energy: -212.043393 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -50.759 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -589.748340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.748340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748340 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -183.245 Base-Backbone interact. energy: -0.516 local terms energy: -205.874073 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -56.931 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: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -565.182588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.182588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182588 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.681 local terms energy: -189.010106 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -463.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.531030 (E_RNA) where: Base-Base interactions energy: -266.659 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.119 local terms energy: -196.752912 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -385.755385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.755385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.755385 (E_RNA) where: Base-Base interactions energy: -226.173 where: short stacking energy: -108.068 Base-Backbone interact. energy: -0.282 local terms energy: -159.300439 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -236.910144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.910144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.910144 (E_RNA) where: Base-Base interactions energy: -97.027 where: short stacking energy: -59.275 Base-Backbone interact. energy: -1.014 local terms energy: -138.869740 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -218.410805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.410805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.410805 (E_RNA) where: Base-Base interactions energy: -99.849 where: short stacking energy: -57.110 Base-Backbone interact. energy: -0.976 local terms energy: -117.586169 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: 4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -216.113454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.113454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.113454 (E_RNA) where: Base-Base interactions energy: -96.719 where: short stacking energy: -66.535 Base-Backbone interact. energy: -1.720 local terms energy: -117.674023 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -188.284903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.284903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.284903 (E_RNA) where: Base-Base interactions energy: -72.869 where: short stacking energy: -57.566 Base-Backbone interact. energy: -0.077 local terms energy: -115.339692 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -163.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.242988 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -37.447 Base-Backbone interact. energy: -0.431 local terms energy: -114.912167 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: 4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -593.762756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762756 (E_RNA) where: Base-Base interactions energy: -367.734 where: short stacking energy: -185.506 Base-Backbone interact. energy: -0.228 local terms energy: -225.801429 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -581.880147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.880147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.880147 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.340 local terms energy: -199.801200 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -46.599 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: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -574.401646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401646 (E_RNA) where: Base-Base interactions energy: -375.886 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.626 local terms energy: -197.889090 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -493.752574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.752574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.752574 (E_RNA) where: Base-Base interactions energy: -303.857 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.278 local terms energy: -189.617510 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -360.306280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.306280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.306280 (E_RNA) where: Base-Base interactions energy: -205.780 where: short stacking energy: -110.340 Base-Backbone interact. energy: 3.588 local terms energy: -158.114242 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -228.278334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.278334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.278334 (E_RNA) where: Base-Base interactions energy: -90.248 where: short stacking energy: -61.828 Base-Backbone interact. energy: 1.713 local terms energy: -139.743480 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -235.416909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.416909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.416909 (E_RNA) where: Base-Base interactions energy: -106.871 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.142 local terms energy: -128.404520 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -194.042054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.042054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.042054 (E_RNA) where: Base-Base interactions energy: -64.256 where: short stacking energy: -58.320 Base-Backbone interact. energy: -1.191 local terms energy: -128.595289 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -219.457714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.457714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.457714 (E_RNA) where: Base-Base interactions energy: -93.699 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.219 local terms energy: -125.539598 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -164.623418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.623418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.623418 (E_RNA) where: Base-Base interactions energy: -69.320 where: short stacking energy: -52.333 Base-Backbone interact. energy: 4.093 local terms energy: -99.396475 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: 6.269 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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -602.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.241589 (E_RNA) where: Base-Base interactions energy: -386.569 where: short stacking energy: -183.164 Base-Backbone interact. energy: -0.652 local terms energy: -215.020764 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -59.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -595.763111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763111 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.358 local terms energy: -201.256980 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -50.591 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: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -587.421119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421119 (E_RNA) where: Base-Base interactions energy: -378.824 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.297 local terms energy: -208.300107 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -53.142 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -490.890517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.890517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890517 (E_RNA) where: Base-Base interactions energy: -308.245 where: short stacking energy: -151.993 Base-Backbone interact. energy: 0.177 local terms energy: -182.822627 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -370.339682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.339682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.339682 (E_RNA) where: Base-Base interactions energy: -207.580 where: short stacking energy: -111.823 Base-Backbone interact. energy: -0.770 local terms energy: -161.989055 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -225.827350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.827350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.827350 (E_RNA) where: Base-Base interactions energy: -97.262 where: short stacking energy: -76.098 Base-Backbone interact. energy: 0.107 local terms energy: -128.671983 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -232.247076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.247076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.247076 (E_RNA) where: Base-Base interactions energy: -87.436 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.706 local terms energy: -144.105314 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -221.935574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.935574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.935574 (E_RNA) where: Base-Base interactions energy: -113.154 where: short stacking energy: -64.783 Base-Backbone interact. energy: 0.821 local terms energy: -109.602956 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: 0.216 tors. eta vs tors. theta energy: -1.775 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -179.179113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.179113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.179113 (E_RNA) where: Base-Base interactions energy: -58.265 where: short stacking energy: -47.435 Base-Backbone interact. energy: -2.851 local terms energy: -118.062718 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -177.087062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.087062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.087062 (E_RNA) where: Base-Base interactions energy: -56.097 where: short stacking energy: -43.854 Base-Backbone interact. energy: 2.477 local terms energy: -123.467533 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -604.265794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.265794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.265794 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -183.625 Base-Backbone interact. energy: -0.123 local terms energy: -220.336035 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -52.293 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -592.490023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.490023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490023 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -163.667 Base-Backbone interact. energy: 0.223 local terms energy: -205.571568 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -548.727115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.727115 (E_RNA) where: Base-Base interactions energy: -361.829 where: short stacking energy: -163.309 Base-Backbone interact. energy: 2.165 local terms energy: -189.063055 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -503.387423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.387423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.387423 (E_RNA) where: Base-Base interactions energy: -315.008 where: short stacking energy: -151.152 Base-Backbone interact. energy: 0.700 local terms energy: -189.079670 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -26.302 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -381.662491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.662491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.662491 (E_RNA) where: Base-Base interactions energy: -208.164 where: short stacking energy: -125.044 Base-Backbone interact. energy: -1.080 local terms energy: -172.418564 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -26.314 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: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -250.232223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.232223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.232223 (E_RNA) where: Base-Base interactions energy: -102.089 where: short stacking energy: -50.621 Base-Backbone interact. energy: -0.740 local terms energy: -147.403517 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -208.776053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.776053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.776053 (E_RNA) where: Base-Base interactions energy: -93.048 where: short stacking energy: -58.864 Base-Backbone interact. energy: -0.752 local terms energy: -114.976324 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: 6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -180.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.443533 (E_RNA) where: Base-Base interactions energy: -59.491 where: short stacking energy: -52.944 Base-Backbone interact. energy: -2.470 local terms energy: -118.482394 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -180.991901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.991901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.991901 (E_RNA) where: Base-Base interactions energy: -68.379 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.832 local terms energy: -111.780864 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -166.636162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.636162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.636162 (E_RNA) where: Base-Base interactions energy: -59.179 where: short stacking energy: -48.509 Base-Backbone interact. energy: 3.820 local terms energy: -111.276505 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: 4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -624.365229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.365229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.365229 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -205.687 Base-Backbone interact. energy: -0.270 local terms energy: -207.005937 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -599.739268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.739268 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.403 local terms energy: -201.708367 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -53.489 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: 97 Temperature: 1.000000 Total energy: -573.208288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208288 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -169.295 Base-Backbone interact. energy: 2.024 local terms energy: -186.992173 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -54.993 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -489.545636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.545636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.545636 (E_RNA) where: Base-Base interactions energy: -297.975 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.079 local terms energy: -191.490862 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -383.409978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.409978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.409978 (E_RNA) where: Base-Base interactions energy: -205.736 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.001 local terms energy: -177.673098 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -231.598706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.598706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.598706 (E_RNA) where: Base-Base interactions energy: -94.761 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.758 local terms energy: -136.079174 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -198.061126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.061126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.061126 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -43.937 Base-Backbone interact. energy: 0.885 local terms energy: -121.472356 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: 2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -210.079617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.079617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.079617 (E_RNA) where: Base-Base interactions energy: -76.343 where: short stacking energy: -53.597 Base-Backbone interact. energy: -0.568 local terms energy: -133.167882 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -185.129849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.129849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.129849 (E_RNA) where: Base-Base interactions energy: -71.227 where: short stacking energy: -47.959 Base-Backbone interact. energy: -0.871 local terms energy: -113.031026 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -195.507417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.507417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.507417 (E_RNA) where: Base-Base interactions energy: -72.936 where: short stacking energy: -64.989 Base-Backbone interact. energy: 3.045 local terms energy: -125.616272 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -599.626197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.626197 (E_RNA) where: Base-Base interactions energy: -373.931 where: short stacking energy: -201.204 Base-Backbone interact. energy: 0.391 local terms energy: -226.086277 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -595.587786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587786 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -173.375 Base-Backbone interact. energy: -1.553 local terms energy: -196.032339 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -47.313 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: 98 Temperature: 1.000000 Total energy: -580.252577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.252577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.252577 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -169.968 Base-Backbone interact. energy: -1.299 local terms energy: -195.079186 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.754 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -484.335988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.335988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.335988 (E_RNA) where: Base-Base interactions energy: -296.876 where: short stacking energy: -135.572 Base-Backbone interact. energy: -0.301 local terms energy: -187.158993 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -368.566074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.566074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.566074 (E_RNA) where: Base-Base interactions energy: -194.425 where: short stacking energy: -103.363 Base-Backbone interact. energy: -0.896 local terms energy: -173.245699 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -247.012445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.012445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.012445 (E_RNA) where: Base-Base interactions energy: -122.115 where: short stacking energy: -71.807 Base-Backbone interact. energy: 5.013 local terms energy: -129.910038 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -235.566373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.566373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.566373 (E_RNA) where: Base-Base interactions energy: -90.072 where: short stacking energy: -59.880 Base-Backbone interact. energy: -0.282 local terms energy: -145.212170 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -213.962759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.962759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.962759 (E_RNA) where: Base-Base interactions energy: -77.013 where: short stacking energy: -71.592 Base-Backbone interact. energy: -0.503 local terms energy: -136.447001 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -194.611104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.611104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.611104 (E_RNA) where: Base-Base interactions energy: -77.272 where: short stacking energy: -51.518 Base-Backbone interact. energy: -0.753 local terms energy: -116.586179 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -187.902058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.902058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.902058 (E_RNA) where: Base-Base interactions energy: -63.474 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.374 local terms energy: -124.053331 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -23.539 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: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.938646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938646 (E_RNA) where: Base-Base interactions energy: -385.664 where: short stacking energy: -185.304 Base-Backbone interact. energy: 0.140 local terms energy: -220.415088 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -591.667805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.667805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667805 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -159.755 Base-Backbone interact. energy: -1.088 local terms energy: -202.457303 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -548.788895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.788895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788895 (E_RNA) where: Base-Base interactions energy: -360.170 where: short stacking energy: -160.065 Base-Backbone interact. energy: 1.448 local terms energy: -190.066257 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -29.147 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -442.426164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.426164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.426164 (E_RNA) where: Base-Base interactions energy: -255.292 where: short stacking energy: -132.451 Base-Backbone interact. energy: 1.396 local terms energy: -188.529635 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -356.833346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.833346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.833346 (E_RNA) where: Base-Base interactions energy: -191.932 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.773 local terms energy: -164.129221 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -20.035 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -273.716633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.716633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.716633 (E_RNA) where: Base-Base interactions energy: -128.568 where: short stacking energy: -71.005 Base-Backbone interact. energy: -3.235 local terms energy: -141.913916 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -6.655 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -200.018133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.018133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.018133 (E_RNA) where: Base-Base interactions energy: -74.610 where: short stacking energy: -53.562 Base-Backbone interact. energy: -0.463 local terms energy: -124.945311 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -187.673461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.673461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.673461 (E_RNA) where: Base-Base interactions energy: -77.717 where: short stacking energy: -49.057 Base-Backbone interact. energy: -1.160 local terms energy: -108.796373 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: 6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -192.379175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.379175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.379175 (E_RNA) where: Base-Base interactions energy: -90.592 where: short stacking energy: -55.326 Base-Backbone interact. energy: -1.978 local terms energy: -99.809440 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -173.976724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.976724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.976724 (E_RNA) where: Base-Base interactions energy: -67.122 where: short stacking energy: -35.454 Base-Backbone interact. energy: 0.471 local terms energy: -107.325545 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: 9.834 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -584.648688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.648688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648688 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -190.018 Base-Backbone interact. energy: -1.562 local terms energy: -214.597673 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -594.990865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.990865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.990865 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.709 local terms energy: -215.492137 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -545.401816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.401816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.401816 (E_RNA) where: Base-Base interactions energy: -348.023 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.461 local terms energy: -196.918068 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -462.798756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.798756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.798756 (E_RNA) where: Base-Base interactions energy: -268.320 where: short stacking energy: -154.924 Base-Backbone interact. energy: 0.207 local terms energy: -194.686481 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -29.760 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -331.509897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.509897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.509897 (E_RNA) where: Base-Base interactions energy: -169.398 where: short stacking energy: -97.320 Base-Backbone interact. energy: 0.154 local terms energy: -162.266592 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -237.455349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.455349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.455349 (E_RNA) where: Base-Base interactions energy: -98.887 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.009 local terms energy: -138.559393 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -219.358028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.358028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.358028 (E_RNA) where: Base-Base interactions energy: -77.915 where: short stacking energy: -64.947 Base-Backbone interact. energy: -0.833 local terms energy: -140.610340 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -194.402831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.402831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.402831 (E_RNA) where: Base-Base interactions energy: -63.670 where: short stacking energy: -53.731 Base-Backbone interact. energy: -0.444 local terms energy: -130.288697 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -177.415961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.415961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.415961 (E_RNA) where: Base-Base interactions energy: -63.562 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.350 local terms energy: -113.504399 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: 4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -160.939354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.939354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.939354 (E_RNA) where: Base-Base interactions energy: -58.246 where: short stacking energy: -38.796 Base-Backbone interact. energy: -1.484 local terms energy: -101.209152 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: 12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -583.363891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363891 (E_RNA) where: Base-Base interactions energy: -353.348 where: short stacking energy: -182.517 Base-Backbone interact. energy: -1.238 local terms energy: -228.777741 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -539.851499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.851499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.851499 (E_RNA) where: Base-Base interactions energy: -338.565 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.149 local terms energy: -201.136909 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.541 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -593.962094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962094 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.542 local terms energy: -211.606899 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -30.053 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: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -472.313044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.313044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.313044 (E_RNA) where: Base-Base interactions energy: -278.412 where: short stacking energy: -132.952 Base-Backbone interact. energy: 0.380 local terms energy: -194.280447 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -41.074 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -347.171035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.171035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.171035 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.254 local terms energy: -144.482285 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -222.588166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.588166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.588166 (E_RNA) where: Base-Base interactions energy: -72.940 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.289 local terms energy: -149.359264 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -236.889486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.889486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.889486 (E_RNA) where: Base-Base interactions energy: -108.757 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.236 local terms energy: -127.896128 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -202.674947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.674947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.674947 (E_RNA) where: Base-Base interactions energy: -84.214 where: short stacking energy: -55.217 Base-Backbone interact. energy: -0.844 local terms energy: -117.617601 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -187.997410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.997410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.997410 (E_RNA) where: Base-Base interactions energy: -59.903 where: short stacking energy: -46.591 Base-Backbone interact. energy: 2.821 local terms energy: -130.915469 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -164.574778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.574778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.574778 (E_RNA) where: Base-Base interactions energy: -48.410 where: short stacking energy: -32.997 Base-Backbone interact. energy: 1.033 local terms energy: -117.197268 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: 5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -602.379623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379623 (E_RNA) where: Base-Base interactions energy: -378.423 where: short stacking energy: -180.433 Base-Backbone interact. energy: -2.467 local terms energy: -221.488803 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -555.880499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.880499 (E_RNA) where: Base-Base interactions energy: -353.789 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.476 local terms energy: -201.615642 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -567.736236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.736236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.736236 (E_RNA) where: Base-Base interactions energy: -370.512 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.024 local terms energy: -197.199791 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -474.362216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.362216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.362216 (E_RNA) where: Base-Base interactions energy: -275.988 where: short stacking energy: -137.560 Base-Backbone interact. energy: 0.685 local terms energy: -199.059240 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -345.126192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.126192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.126192 (E_RNA) where: Base-Base interactions energy: -181.912 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.474 local terms energy: -162.740258 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -212.150549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.150549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.150549 (E_RNA) where: Base-Base interactions energy: -83.436 where: short stacking energy: -78.132 Base-Backbone interact. energy: 1.819 local terms energy: -130.533911 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -204.579323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.579323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.579323 (E_RNA) where: Base-Base interactions energy: -77.359 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.776 local terms energy: -126.443864 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -190.359048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.359048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.359048 (E_RNA) where: Base-Base interactions energy: -59.363 where: short stacking energy: -51.729 Base-Backbone interact. energy: 1.501 local terms energy: -132.497548 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -2.780 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: 102 Temperature: 1.300000 Total energy: -190.567050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.567050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.567050 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -65.321 Base-Backbone interact. energy: -0.630 local terms energy: -116.551561 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -11.684 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: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -170.649542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.649542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.649542 (E_RNA) where: Base-Base interactions energy: -66.226 where: short stacking energy: -49.833 Base-Backbone interact. energy: -0.378 local terms energy: -104.045361 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: 6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -593.904852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.904852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904852 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -189.029 Base-Backbone interact. energy: -0.891 local terms energy: -217.231023 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -587.807363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.807363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.807363 (E_RNA) where: Base-Base interactions energy: -387.327 where: short stacking energy: -167.055 Base-Backbone interact. energy: -1.419 local terms energy: -199.061435 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -534.059375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059375 (E_RNA) where: Base-Base interactions energy: -327.437 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.460 local terms energy: -206.162277 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -51.228 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -448.633615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.633615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.633615 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.811 local terms energy: -185.269473 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -337.209551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.209551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.209551 (E_RNA) where: Base-Base interactions energy: -189.305 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.931 local terms energy: -146.973868 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -226.952392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.952392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.952392 (E_RNA) where: Base-Base interactions energy: -83.851 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.270 local terms energy: -142.831512 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -7.181 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: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -218.342988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.342988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.342988 (E_RNA) where: Base-Base interactions energy: -79.036 where: short stacking energy: -76.042 Base-Backbone interact. energy: 1.021 local terms energy: -140.327850 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -13.181 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: 103 Temperature: 1.250000 Total energy: -210.771442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.771442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.771442 (E_RNA) where: Base-Base interactions energy: -91.389 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.878 local terms energy: -118.503884 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -196.962411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.962411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.962411 (E_RNA) where: Base-Base interactions energy: -68.594 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.754 local terms energy: -127.614924 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: 1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -165.935340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.935340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.935340 (E_RNA) where: Base-Base interactions energy: -63.651 where: short stacking energy: -44.231 Base-Backbone interact. energy: 1.246 local terms energy: -103.529822 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: 5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -613.066161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.066161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.066161 (E_RNA) where: Base-Base interactions energy: -382.483 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.913 local terms energy: -229.669591 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -589.021643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.021643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.021643 (E_RNA) where: Base-Base interactions energy: -376.890 where: short stacking energy: -183.367 Base-Backbone interact. energy: -0.293 local terms energy: -211.838359 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -50.435 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -555.396604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.396604 (E_RNA) where: Base-Base interactions energy: -358.507 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.846 local terms energy: -196.043587 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -464.367358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.367358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.367358 (E_RNA) where: Base-Base interactions energy: -280.859 where: short stacking energy: -135.453 Base-Backbone interact. energy: 0.170 local terms energy: -183.678049 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -384.786886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.786886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.786886 (E_RNA) where: Base-Base interactions energy: -214.700 where: short stacking energy: -116.137 Base-Backbone interact. energy: -1.353 local terms energy: -168.733335 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -245.814330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.814330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.814330 (E_RNA) where: Base-Base interactions energy: -96.787 where: short stacking energy: -64.620 Base-Backbone interact. energy: -1.514 local terms energy: -147.513534 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -223.570103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.570103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.570103 (E_RNA) where: Base-Base interactions energy: -95.265 where: short stacking energy: -73.329 Base-Backbone interact. energy: 0.857 local terms energy: -129.161679 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -194.581312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.581312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.581312 (E_RNA) where: Base-Base interactions energy: -57.364 where: short stacking energy: -53.168 Base-Backbone interact. energy: 0.212 local terms energy: -137.429318 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: 1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -190.126490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.126490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.126490 (E_RNA) where: Base-Base interactions energy: -64.021 where: short stacking energy: -54.411 Base-Backbone interact. energy: -1.111 local terms energy: -124.994604 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -162.165702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.165702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.165702 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -47.234 Base-Backbone interact. energy: -0.668 local terms energy: -107.801522 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: 7.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -611.662733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.662733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662733 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -177.439 Base-Backbone interact. energy: -0.459 local terms energy: -216.076754 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -45.762 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -580.666489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666489 (E_RNA) where: Base-Base interactions energy: -374.824 where: short stacking energy: -162.245 Base-Backbone interact. energy: 0.250 local terms energy: -206.092417 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -56.939 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: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -554.000507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.000507 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.212 local terms energy: -209.118550 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -52.513 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -459.381029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.381029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.381029 (E_RNA) where: Base-Base interactions energy: -278.326 where: short stacking energy: -129.829 Base-Backbone interact. energy: -0.700 local terms energy: -180.355120 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -413.711738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.711738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.711738 (E_RNA) where: Base-Base interactions energy: -242.892 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.142 local terms energy: -170.678205 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -222.029374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.029374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.029374 (E_RNA) where: Base-Base interactions energy: -75.887 where: short stacking energy: -66.330 Base-Backbone interact. energy: -0.585 local terms energy: -145.557394 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -8.182 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -195.485571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.485571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.485571 (E_RNA) where: Base-Base interactions energy: -54.456 where: short stacking energy: -47.085 Base-Backbone interact. energy: -1.984 local terms energy: -139.045325 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -199.618142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.618142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.618142 (E_RNA) where: Base-Base interactions energy: -86.135 where: short stacking energy: -45.275 Base-Backbone interact. energy: -2.333 local terms energy: -111.149672 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -18.988 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: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -176.148664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.148664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.148664 (E_RNA) where: Base-Base interactions energy: -60.880 where: short stacking energy: -49.223 Base-Backbone interact. energy: -0.445 local terms energy: -114.823466 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -164.721077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.721077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.721077 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -31.642 Base-Backbone interact. energy: -0.415 local terms energy: -124.237628 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -611.377706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.377706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.377706 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -182.863 Base-Backbone interact. energy: -1.525 local terms energy: -216.175989 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -55.308 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -605.925824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.925824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.925824 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.375 local terms energy: -215.641493 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -563.171632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.171632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171632 (E_RNA) where: Base-Base interactions energy: -356.787 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.386 local terms energy: -205.998816 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -456.152586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.152586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.152586 (E_RNA) where: Base-Base interactions energy: -279.506 where: short stacking energy: -135.377 Base-Backbone interact. energy: 0.088 local terms energy: -176.733991 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -396.267068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.267068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.267068 (E_RNA) where: Base-Base interactions energy: -207.935 where: short stacking energy: -125.229 Base-Backbone interact. energy: -0.163 local terms energy: -188.169384 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -265.171505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.171505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.171505 (E_RNA) where: Base-Base interactions energy: -113.939 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.928 local terms energy: -150.304523 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -212.685896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.685896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.685896 (E_RNA) where: Base-Base interactions energy: -76.797 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.449 local terms energy: -135.439888 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -190.749910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.749910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.749910 (E_RNA) where: Base-Base interactions energy: -61.534 where: short stacking energy: -55.463 Base-Backbone interact. energy: -0.627 local terms energy: -128.588330 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: 2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -190.656629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.656629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.656629 (E_RNA) where: Base-Base interactions energy: -65.285 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.921 local terms energy: -124.451118 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -162.113668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.113668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.113668 (E_RNA) where: Base-Base interactions energy: -41.976 where: short stacking energy: -40.495 Base-Backbone interact. energy: -1.491 local terms energy: -118.646486 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -592.401356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401356 (E_RNA) where: Base-Base interactions energy: -381.277 where: short stacking energy: -184.890 Base-Backbone interact. energy: -0.445 local terms energy: -210.679650 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -566.356353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356353 (E_RNA) where: Base-Base interactions energy: -369.251 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.901 local terms energy: -196.203957 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.407 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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -573.844363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844363 (E_RNA) where: Base-Base interactions energy: -370.238 where: short stacking energy: -177.023 Base-Backbone interact. energy: -0.068 local terms energy: -203.537944 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -450.123491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.123491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.123491 (E_RNA) where: Base-Base interactions energy: -272.873 where: short stacking energy: -127.044 Base-Backbone interact. energy: -1.049 local terms energy: -176.200905 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -401.775725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.775725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.775725 (E_RNA) where: Base-Base interactions energy: -227.591 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.713 local terms energy: -173.471992 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -228.236072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.236072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.236072 (E_RNA) where: Base-Base interactions energy: -103.758 where: short stacking energy: -79.413 Base-Backbone interact. energy: -0.881 local terms energy: -123.597725 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -200.848055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.848055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.848055 (E_RNA) where: Base-Base interactions energy: -70.183 where: short stacking energy: -64.883 Base-Backbone interact. energy: -0.571 local terms energy: -130.094018 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -204.538405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.538405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.538405 (E_RNA) where: Base-Base interactions energy: -86.002 where: short stacking energy: -74.727 Base-Backbone interact. energy: -1.187 local terms energy: -117.349596 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: 3.713 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -181.201249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.201249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.201249 (E_RNA) where: Base-Base interactions energy: -73.860 where: short stacking energy: -50.522 Base-Backbone interact. energy: 0.552 local terms energy: -107.892754 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -166.814815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.814815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.814815 (E_RNA) where: Base-Base interactions energy: -61.363 where: short stacking energy: -57.176 Base-Backbone interact. energy: -0.591 local terms energy: -104.861247 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: 4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -591.491390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491390 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -173.964 Base-Backbone interact. energy: -0.154 local terms energy: -210.118988 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -557.548725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.548725 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.470 local terms energy: -205.269122 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -553.138157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.138157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.138157 (E_RNA) where: Base-Base interactions energy: -349.239 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.285 local terms energy: -203.614569 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -51.272 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -484.306399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.306399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306399 (E_RNA) where: Base-Base interactions energy: -281.030 where: short stacking energy: -144.214 Base-Backbone interact. energy: -0.433 local terms energy: -202.843161 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -375.084698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.084698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.084698 (E_RNA) where: Base-Base interactions energy: -221.558 where: short stacking energy: -88.508 Base-Backbone interact. energy: -2.060 local terms energy: -151.465970 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -233.484745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.484745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.484745 (E_RNA) where: Base-Base interactions energy: -99.495 where: short stacking energy: -64.657 Base-Backbone interact. energy: 0.141 local terms energy: -134.129925 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -26.618 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -215.926040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.926040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.926040 (E_RNA) where: Base-Base interactions energy: -87.744 where: short stacking energy: -43.312 Base-Backbone interact. energy: -0.568 local terms energy: -127.614623 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: 0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -206.952320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.952320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.952320 (E_RNA) where: Base-Base interactions energy: -77.621 where: short stacking energy: -64.238 Base-Backbone interact. energy: -1.281 local terms energy: -128.050155 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -184.461571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.461571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.461571 (E_RNA) where: Base-Base interactions energy: -79.066 where: short stacking energy: -50.910 Base-Backbone interact. energy: 1.052 local terms energy: -106.446997 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: 10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -169.425382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.425382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.425382 (E_RNA) where: Base-Base interactions energy: -61.673 where: short stacking energy: -57.971 Base-Backbone interact. energy: 2.489 local terms energy: -110.241285 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -577.642424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.642424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642424 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -170.306 Base-Backbone interact. energy: -1.174 local terms energy: -204.029674 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -52.194 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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -574.692734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692734 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.247 local terms energy: -210.626803 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.621 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: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -541.196989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196989 (E_RNA) where: Base-Base interactions energy: -347.530 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.454 local terms energy: -193.212885 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -43.529 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -498.453541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.453541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.453541 (E_RNA) where: Base-Base interactions energy: -308.848 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.264 local terms energy: -189.342159 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -392.544942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544942 (E_RNA) where: Base-Base interactions energy: -229.240 where: short stacking energy: -111.945 Base-Backbone interact. energy: 0.109 local terms energy: -163.413844 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -237.734295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.734295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734295 (E_RNA) where: Base-Base interactions energy: -99.558 where: short stacking energy: -79.857 Base-Backbone interact. energy: 1.583 local terms energy: -139.758654 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -17.557 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: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -209.270111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.270111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.270111 (E_RNA) where: Base-Base interactions energy: -75.910 where: short stacking energy: -56.900 Base-Backbone interact. energy: -1.994 local terms energy: -131.366683 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -208.309847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.309847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.309847 (E_RNA) where: Base-Base interactions energy: -73.360 where: short stacking energy: -57.470 Base-Backbone interact. energy: 0.218 local terms energy: -135.168452 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -174.773833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.773833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.773833 (E_RNA) where: Base-Base interactions energy: -56.369 where: short stacking energy: -55.275 Base-Backbone interact. energy: -1.155 local terms energy: -117.249050 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: 2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -166.433572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.433572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.433572 (E_RNA) where: Base-Base interactions energy: -63.111 where: short stacking energy: -61.362 Base-Backbone interact. energy: 0.779 local terms energy: -104.101791 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -595.188223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.188223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.188223 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -187.303 Base-Backbone interact. energy: -0.645 local terms energy: -215.930696 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -54.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -584.723399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723399 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.492 local terms energy: -208.045843 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -567.009629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009629 (E_RNA) where: Base-Base interactions energy: -371.618 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.510 local terms energy: -194.882335 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -49.897 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -443.475645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.475645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.475645 (E_RNA) where: Base-Base interactions energy: -262.833 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.638 local terms energy: -180.004930 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -38.344 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: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -381.169982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.169982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.169982 (E_RNA) where: Base-Base interactions energy: -203.732 where: short stacking energy: -114.871 Base-Backbone interact. energy: -0.775 local terms energy: -176.662371 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -240.679845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.679845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.679845 (E_RNA) where: Base-Base interactions energy: -99.082 where: short stacking energy: -68.267 Base-Backbone interact. energy: 0.187 local terms energy: -141.784392 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -228.168350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.168350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.168350 (E_RNA) where: Base-Base interactions energy: -103.530 where: short stacking energy: -58.168 Base-Backbone interact. energy: -0.534 local terms energy: -124.104418 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.446 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: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -205.503959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.503959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.503959 (E_RNA) where: Base-Base interactions energy: -66.224 where: short stacking energy: -50.586 Base-Backbone interact. energy: 1.748 local terms energy: -141.027907 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -178.496052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.496052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.496052 (E_RNA) where: Base-Base interactions energy: -63.399 where: short stacking energy: -63.190 Base-Backbone interact. energy: -0.517 local terms energy: -114.579408 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -10.978 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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -174.729590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.729590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.729590 (E_RNA) where: Base-Base interactions energy: -75.774 where: short stacking energy: -64.540 Base-Backbone interact. energy: -1.342 local terms energy: -97.613538 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: 2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -595.924883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924883 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -179.891 Base-Backbone interact. energy: -1.091 local terms energy: -207.727757 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -600.431128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.431128 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -179.276 Base-Backbone interact. energy: -0.093 local terms energy: -203.231210 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -30.406 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -557.435022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435022 (E_RNA) where: Base-Base interactions energy: -358.688 where: short stacking energy: -159.503 Base-Backbone interact. energy: 1.695 local terms energy: -200.441705 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -441.550380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.550380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.550380 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.515 local terms energy: -194.325089 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -420.510792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.510792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.510792 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -121.302 Base-Backbone interact. energy: -0.212 local terms energy: -169.604410 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -259.479385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.479385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.479385 (E_RNA) where: Base-Base interactions energy: -125.778 where: short stacking energy: -62.265 Base-Backbone interact. energy: -0.482 local terms energy: -133.219031 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -225.298343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.298343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.298343 (E_RNA) where: Base-Base interactions energy: -78.684 where: short stacking energy: -53.231 Base-Backbone interact. energy: -0.612 local terms energy: -146.001922 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -0.541 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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -198.796822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.796822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.796822 (E_RNA) where: Base-Base interactions energy: -78.871 where: short stacking energy: -75.352 Base-Backbone interact. energy: -0.182 local terms energy: -119.744494 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -200.856008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.856008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.856008 (E_RNA) where: Base-Base interactions energy: -61.601 where: short stacking energy: -60.610 Base-Backbone interact. energy: 0.094 local terms energy: -139.348945 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -199.173680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.173680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.173680 (E_RNA) where: Base-Base interactions energy: -65.381 where: short stacking energy: -49.711 Base-Backbone interact. energy: -0.810 local terms energy: -132.983026 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: 2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.856701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.856701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.856701 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.303 local terms energy: -216.452398 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -586.763678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763678 (E_RNA) where: Base-Base interactions energy: -367.748 where: short stacking energy: -177.929 Base-Backbone interact. energy: -1.001 local terms energy: -218.014303 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -557.973258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.973258 (E_RNA) where: Base-Base interactions energy: -359.693 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.803 local terms energy: -197.476815 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -46.625 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: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -417.798971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.798971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.798971 (E_RNA) where: Base-Base interactions energy: -234.139 where: short stacking energy: -146.838 Base-Backbone interact. energy: 1.191 local terms energy: -184.851412 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -414.455575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.455575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.455575 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -117.150 Base-Backbone interact. energy: 0.867 local terms energy: -167.473585 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -275.186203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.186203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.186203 (E_RNA) where: Base-Base interactions energy: -124.103 where: short stacking energy: -87.090 Base-Backbone interact. energy: 0.111 local terms energy: -151.194367 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -228.519091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.519091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.519091 (E_RNA) where: Base-Base interactions energy: -102.319 where: short stacking energy: -71.448 Base-Backbone interact. energy: -1.665 local terms energy: -124.534772 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -231.604112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.604112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.604112 (E_RNA) where: Base-Base interactions energy: -110.037 where: short stacking energy: -56.438 Base-Backbone interact. energy: 2.053 local terms energy: -123.620276 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -172.642593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.642593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.642593 (E_RNA) where: Base-Base interactions energy: -53.207 where: short stacking energy: -47.336 Base-Backbone interact. energy: -0.789 local terms energy: -118.646414 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: 4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -168.925092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.925092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.925092 (E_RNA) where: Base-Base interactions energy: -69.270 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.452 local terms energy: -99.203475 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: 15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -615.691402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.691402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.691402 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -180.355 Base-Backbone interact. energy: 0.743 local terms energy: -211.619232 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -564.730918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.730918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.730918 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -156.470 Base-Backbone interact. energy: -1.126 local terms energy: -211.753231 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -43.530 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -557.329392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.329392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329392 (E_RNA) where: Base-Base interactions energy: -372.506 where: short stacking energy: -167.851 Base-Backbone interact. energy: -1.946 local terms energy: -182.877550 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -440.975613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.975613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.975613 (E_RNA) where: Base-Base interactions energy: -255.585 where: short stacking energy: -134.619 Base-Backbone interact. energy: -1.049 local terms energy: -184.341757 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -362.752167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.752167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.752167 (E_RNA) where: Base-Base interactions energy: -188.113 where: short stacking energy: -85.048 Base-Backbone interact. energy: -0.175 local terms energy: -174.463813 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -209.160045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.160045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.160045 (E_RNA) where: Base-Base interactions energy: -69.159 where: short stacking energy: -64.625 Base-Backbone interact. energy: -0.985 local terms energy: -139.015843 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -14.411 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: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -201.196561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.196561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.196561 (E_RNA) where: Base-Base interactions energy: -69.862 where: short stacking energy: -58.160 Base-Backbone interact. energy: 0.669 local terms energy: -132.004003 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: 0.412 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -181.607354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.607354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.607354 (E_RNA) where: Base-Base interactions energy: -62.901 where: short stacking energy: -42.855 Base-Backbone interact. energy: -1.746 local terms energy: -116.960110 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: 1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -195.675357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.675357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.675357 (E_RNA) where: Base-Base interactions energy: -79.501 where: short stacking energy: -54.653 Base-Backbone interact. energy: 0.767 local terms energy: -116.941193 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: 2.097 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -173.404131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.404131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.404131 (E_RNA) where: Base-Base interactions energy: -69.419 where: short stacking energy: -53.644 Base-Backbone interact. energy: 0.268 local terms energy: -104.252677 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: 2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -603.978407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.978407 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.200 local terms energy: -217.890778 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -569.420683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.420683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420683 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.158 local terms energy: -200.172223 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -578.007444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007444 (E_RNA) where: Base-Base interactions energy: -378.756 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.107 local terms energy: -199.144404 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -61.193 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -437.211014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.211014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.211014 (E_RNA) where: Base-Base interactions energy: -258.832 where: short stacking energy: -125.035 Base-Backbone interact. energy: 0.176 local terms energy: -178.554809 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -40.143 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: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -393.160984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.160984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.160984 (E_RNA) where: Base-Base interactions energy: -220.488 where: short stacking energy: -105.653 Base-Backbone interact. energy: -0.090 local terms energy: -172.583022 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -223.307896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.307896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.307896 (E_RNA) where: Base-Base interactions energy: -90.026 where: short stacking energy: -80.168 Base-Backbone interact. energy: -1.218 local terms energy: -132.063444 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -205.527446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.527446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.527446 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.523 local terms energy: -144.487684 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -196.730145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.730145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.730145 (E_RNA) where: Base-Base interactions energy: -75.463 where: short stacking energy: -64.324 Base-Backbone interact. energy: 0.629 local terms energy: -121.896449 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -172.544039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.544039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.544039 (E_RNA) where: Base-Base interactions energy: -75.312 where: short stacking energy: -57.109 Base-Backbone interact. energy: 6.289 local terms energy: -103.520924 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: 5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -181.590668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.590668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.590668 (E_RNA) where: Base-Base interactions energy: -50.336 where: short stacking energy: -41.954 Base-Backbone interact. energy: -0.006 local terms energy: -131.249314 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -591.751483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.751483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751483 (E_RNA) where: Base-Base interactions energy: -388.034 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.236 local terms energy: -203.481540 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -593.993917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993917 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -187.129 Base-Backbone interact. energy: -0.433 local terms energy: -207.333701 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -53.797 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -557.251473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.251473 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -155.140 Base-Backbone interact. energy: 1.650 local terms energy: -202.669390 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -477.867804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.867804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.867804 (E_RNA) where: Base-Base interactions energy: -292.294 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.681 local terms energy: -184.892823 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -435.133561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.133561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.133561 (E_RNA) where: Base-Base interactions energy: -258.718 where: short stacking energy: -136.213 Base-Backbone interact. energy: -1.157 local terms energy: -175.259302 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -208.222350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.222350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.222350 (E_RNA) where: Base-Base interactions energy: -75.669 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.047 local terms energy: -132.506324 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -0.540 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: 115 Temperature: 1.200000 Total energy: -194.860484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.860484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.860484 (E_RNA) where: Base-Base interactions energy: -72.388 where: short stacking energy: -56.096 Base-Backbone interact. energy: 1.632 local terms energy: -124.104515 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -204.619851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.619851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.619851 (E_RNA) where: Base-Base interactions energy: -80.573 where: short stacking energy: -54.868 Base-Backbone interact. energy: -0.909 local terms energy: -123.137855 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: 6.022 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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -190.602452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.602452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.602452 (E_RNA) where: Base-Base interactions energy: -63.429 where: short stacking energy: -49.255 Base-Backbone interact. energy: 1.055 local terms energy: -128.227993 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -163.369654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.369654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.369654 (E_RNA) where: Base-Base interactions energy: -55.354 where: short stacking energy: -31.404 Base-Backbone interact. energy: 1.330 local terms energy: -109.345521 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: 3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -606.486537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.486537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.486537 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.028 local terms energy: -222.740847 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -584.139483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.139483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139483 (E_RNA) where: Base-Base interactions energy: -368.566 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.798 local terms energy: -214.774873 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -526.574754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.574754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.574754 (E_RNA) where: Base-Base interactions energy: -334.240 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.671 local terms energy: -191.662905 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -460.582574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.582574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.582574 (E_RNA) where: Base-Base interactions energy: -284.208 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.413 local terms energy: -175.961946 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -416.100804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.100804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.100804 (E_RNA) where: Base-Base interactions energy: -244.007 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.389 local terms energy: -171.704633 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -36.593 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -248.175124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.175124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.175124 (E_RNA) where: Base-Base interactions energy: -119.407 where: short stacking energy: -72.045 Base-Backbone interact. energy: 0.409 local terms energy: -129.177569 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -7.400 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -236.234564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.234564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.234564 (E_RNA) where: Base-Base interactions energy: -98.847 where: short stacking energy: -67.775 Base-Backbone interact. energy: -0.794 local terms energy: -136.593256 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -196.237056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.237056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.237056 (E_RNA) where: Base-Base interactions energy: -66.695 where: short stacking energy: -54.039 Base-Backbone interact. energy: -0.034 local terms energy: -129.507935 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -188.997361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.997361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.997361 (E_RNA) where: Base-Base interactions energy: -71.374 where: short stacking energy: -48.952 Base-Backbone interact. energy: 1.139 local terms energy: -118.762034 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -182.373310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.373310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.373310 (E_RNA) where: Base-Base interactions energy: -60.894 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.405 local terms energy: -121.074534 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -608.884294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.884294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884294 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -185.215 Base-Backbone interact. energy: -0.078 local terms energy: -214.700883 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -61.925 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -607.582129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.582129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582129 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.269 local terms energy: -201.898691 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -548.924150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.924150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924150 (E_RNA) where: Base-Base interactions energy: -348.504 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.241 local terms energy: -200.179342 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -53.067 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -490.740721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.740721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.740721 (E_RNA) where: Base-Base interactions energy: -296.785 where: short stacking energy: -131.016 Base-Backbone interact. energy: 0.127 local terms energy: -194.083054 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -392.761529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.761529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.761529 (E_RNA) where: Base-Base interactions energy: -223.785 where: short stacking energy: -126.156 Base-Backbone interact. energy: -0.331 local terms energy: -168.644972 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -238.860136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.860136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.860136 (E_RNA) where: Base-Base interactions energy: -93.992 where: short stacking energy: -48.441 Base-Backbone interact. energy: 0.372 local terms energy: -145.240158 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -208.099729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.099729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.099729 (E_RNA) where: Base-Base interactions energy: -85.641 where: short stacking energy: -49.581 Base-Backbone interact. energy: 0.292 local terms energy: -122.750724 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -11.598 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -189.501618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.501618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.501618 (E_RNA) where: Base-Base interactions energy: -66.875 where: short stacking energy: -56.410 Base-Backbone interact. energy: -2.955 local terms energy: -119.671289 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -0.131 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: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -179.544864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.544864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.544864 (E_RNA) where: Base-Base interactions energy: -46.006 where: short stacking energy: -40.604 Base-Backbone interact. energy: 1.891 local terms energy: -135.429495 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: 3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -172.926100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.926100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.926100 (E_RNA) where: Base-Base interactions energy: -56.250 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.754 local terms energy: -115.922407 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -610.650514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.650514 (E_RNA) where: Base-Base interactions energy: -393.558 where: short stacking energy: -186.829 Base-Backbone interact. energy: -0.067 local terms energy: -217.025579 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -594.497630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.497630 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.395 local terms energy: -206.416108 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -54.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -516.456708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.456708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.456708 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -147.407 Base-Backbone interact. energy: -1.267 local terms energy: -183.174818 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.706 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -520.244567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.244567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.244567 (E_RNA) where: Base-Base interactions energy: -315.305 where: short stacking energy: -162.979 Base-Backbone interact. energy: -1.119 local terms energy: -203.819820 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -46.403 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -406.086116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.086116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.086116 (E_RNA) where: Base-Base interactions energy: -228.814 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.431 local terms energy: -176.841172 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -218.809792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.809792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.809792 (E_RNA) where: Base-Base interactions energy: -65.535 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.553 local terms energy: -152.721915 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -231.478692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.478692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.478692 (E_RNA) where: Base-Base interactions energy: -96.936 where: short stacking energy: -58.696 Base-Backbone interact. energy: -1.427 local terms energy: -133.115185 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -193.725579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.725579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.725579 (E_RNA) where: Base-Base interactions energy: -70.023 where: short stacking energy: -65.585 Base-Backbone interact. energy: -0.510 local terms energy: -123.192485 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -5.483 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: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -197.662104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.662104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.662104 (E_RNA) where: Base-Base interactions energy: -65.499 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.461 local terms energy: -131.702850 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: 1.313 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -172.264107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.264107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.264107 (E_RNA) where: Base-Base interactions energy: -47.315 where: short stacking energy: -42.760 Base-Backbone interact. energy: 0.231 local terms energy: -125.180192 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: 4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -617.567991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.567991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.567991 (E_RNA) where: Base-Base interactions energy: -405.755 where: short stacking energy: -185.375 Base-Backbone interact. energy: -0.003 local terms energy: -211.809559 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -588.375306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.375306 (E_RNA) where: Base-Base interactions energy: -372.977 where: short stacking energy: -193.222 Base-Backbone interact. energy: -0.107 local terms energy: -215.290986 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -529.149491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.149491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.149491 (E_RNA) where: Base-Base interactions energy: -326.912 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.654 local terms energy: -201.583542 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -46.212 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: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -514.961878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.961878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.961878 (E_RNA) where: Base-Base interactions energy: -333.718 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.138 local terms energy: -181.105198 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -391.304596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.304596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.304596 (E_RNA) where: Base-Base interactions energy: -206.898 where: short stacking energy: -101.923 Base-Backbone interact. energy: -1.239 local terms energy: -183.166804 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -240.485379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.485379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.485379 (E_RNA) where: Base-Base interactions energy: -100.539 where: short stacking energy: -79.993 Base-Backbone interact. energy: -0.086 local terms energy: -139.860003 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -221.890466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.890466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.890466 (E_RNA) where: Base-Base interactions energy: -86.994 where: short stacking energy: -83.043 Base-Backbone interact. energy: -1.409 local terms energy: -133.487468 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -183.335122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.335122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.335122 (E_RNA) where: Base-Base interactions energy: -61.485 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.989 local terms energy: -120.860568 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -180.954846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.954846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.954846 (E_RNA) where: Base-Base interactions energy: -39.630 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.325 local terms energy: -140.999828 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -164.631697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.631697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.631697 (E_RNA) where: Base-Base interactions energy: -50.038 where: short stacking energy: -43.924 Base-Backbone interact. energy: -0.296 local terms energy: -114.297770 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -596.585813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585813 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -178.485 Base-Backbone interact. energy: -0.111 local terms energy: -223.067232 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -617.721094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.721094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.721094 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -190.080 Base-Backbone interact. energy: -0.480 local terms energy: -225.109311 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -555.645559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.645559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645559 (E_RNA) where: Base-Base interactions energy: -357.129 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.008 local terms energy: -198.509074 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -499.237317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.237317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.237317 (E_RNA) where: Base-Base interactions energy: -309.337 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.176 local terms energy: -189.724873 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -362.701577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.701577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.701577 (E_RNA) where: Base-Base interactions energy: -208.360 where: short stacking energy: -113.166 Base-Backbone interact. energy: -0.304 local terms energy: -154.037932 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -221.260848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.260848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.260848 (E_RNA) where: Base-Base interactions energy: -76.001 where: short stacking energy: -68.596 Base-Backbone interact. energy: 1.562 local terms energy: -146.822140 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -13.562 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -206.144410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.144410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.144410 (E_RNA) where: Base-Base interactions energy: -82.697 where: short stacking energy: -67.283 Base-Backbone interact. energy: 0.188 local terms energy: -123.635659 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -175.262803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.262803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.262803 (E_RNA) where: Base-Base interactions energy: -59.065 where: short stacking energy: -56.478 Base-Backbone interact. energy: 1.380 local terms energy: -117.577781 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: 7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -193.536904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.536904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.536904 (E_RNA) where: Base-Base interactions energy: -60.281 where: short stacking energy: -55.994 Base-Backbone interact. energy: -0.466 local terms energy: -132.790627 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -179.916163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.916163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.916163 (E_RNA) where: Base-Base interactions energy: -57.775 where: short stacking energy: -46.329 Base-Backbone interact. energy: -0.864 local terms energy: -121.276431 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -581.227307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227307 (E_RNA) where: Base-Base interactions energy: -371.587 where: short stacking energy: -177.554 Base-Backbone interact. energy: 1.058 local terms energy: -210.697603 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -629.613103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.613103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.613103 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -198.440 Base-Backbone interact. energy: -0.220 local terms energy: -223.716176 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -535.657964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.657964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.657964 (E_RNA) where: Base-Base interactions energy: -348.927 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.499 local terms energy: -186.232781 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -458.193600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.193600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.193600 (E_RNA) where: Base-Base interactions energy: -279.195 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.329 local terms energy: -178.669704 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -42.910 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -375.747361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.747361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.747361 (E_RNA) where: Base-Base interactions energy: -200.759 where: short stacking energy: -115.732 Base-Backbone interact. energy: -0.138 local terms energy: -174.850117 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -38.342 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -290.522528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.522528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.522528 (E_RNA) where: Base-Base interactions energy: -151.376 where: short stacking energy: -84.496 Base-Backbone interact. energy: -1.487 local terms energy: -137.660012 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -227.576669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.576669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.576669 (E_RNA) where: Base-Base interactions energy: -80.177 where: short stacking energy: -69.803 Base-Backbone interact. energy: -0.250 local terms energy: -147.149404 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -195.998254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.998254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.998254 (E_RNA) where: Base-Base interactions energy: -80.375 where: short stacking energy: -72.960 Base-Backbone interact. energy: 4.764 local terms energy: -120.387598 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -182.709323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.709323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.709323 (E_RNA) where: Base-Base interactions energy: -60.440 where: short stacking energy: -52.228 Base-Backbone interact. energy: 0.185 local terms energy: -122.454297 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -5.490 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: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -167.197350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.197350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.197350 (E_RNA) where: Base-Base interactions energy: -69.471 where: short stacking energy: -47.540 Base-Backbone interact. energy: -0.348 local terms energy: -97.378400 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: 2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -604.239194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239194 (E_RNA) where: Base-Base interactions energy: -395.872 where: short stacking energy: -181.938 Base-Backbone interact. energy: -0.975 local terms energy: -207.392924 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -579.472647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.472647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.472647 (E_RNA) where: Base-Base interactions energy: -361.169 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.307 local terms energy: -217.997039 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -547.104501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.104501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.104501 (E_RNA) where: Base-Base interactions energy: -337.028 where: short stacking energy: -163.065 Base-Backbone interact. energy: 1.925 local terms energy: -212.001056 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -497.906545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.906545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.906545 (E_RNA) where: Base-Base interactions energy: -315.418 where: short stacking energy: -149.205 Base-Backbone interact. energy: -1.247 local terms energy: -181.241861 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -367.546003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.546003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.546003 (E_RNA) where: Base-Base interactions energy: -201.010 where: short stacking energy: -105.260 Base-Backbone interact. energy: 2.415 local terms energy: -168.951828 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -27.575 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: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -235.400321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.400321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.400321 (E_RNA) where: Base-Base interactions energy: -107.730 where: short stacking energy: -79.633 Base-Backbone interact. energy: 0.317 local terms energy: -127.987986 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -209.897750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.897750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.897750 (E_RNA) where: Base-Base interactions energy: -86.872 where: short stacking energy: -67.294 Base-Backbone interact. energy: 1.215 local terms energy: -124.240968 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -190.248316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.248316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.248316 (E_RNA) where: Base-Base interactions energy: -62.734 where: short stacking energy: -55.946 Base-Backbone interact. energy: -0.266 local terms energy: -127.247898 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -6.194 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: 122 Temperature: 1.300000 Total energy: -183.590052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.590052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.590052 (E_RNA) where: Base-Base interactions energy: -70.790 where: short stacking energy: -56.668 Base-Backbone interact. energy: -0.529 local terms energy: -112.270737 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -190.775327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.775327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.775327 (E_RNA) where: Base-Base interactions energy: -63.200 where: short stacking energy: -51.842 Base-Backbone interact. energy: -0.113 local terms energy: -127.462562 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -5.948 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: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.100739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.100739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.100739 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -177.903 Base-Backbone interact. energy: -0.643 local terms energy: -200.449616 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -565.387159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387159 (E_RNA) where: Base-Base interactions energy: -362.424 where: short stacking energy: -174.095 Base-Backbone interact. energy: -1.201 local terms energy: -201.762732 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -554.323823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.323823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.323823 (E_RNA) where: Base-Base interactions energy: -353.258 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.281 local terms energy: -200.784891 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -470.248412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.248412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.248412 (E_RNA) where: Base-Base interactions energy: -285.675 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.959 local terms energy: -183.613664 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -373.873718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.873718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.873718 (E_RNA) where: Base-Base interactions energy: -220.898 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.140 local terms energy: -152.835842 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -209.212366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.212366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.212366 (E_RNA) where: Base-Base interactions energy: -75.363 where: short stacking energy: -65.239 Base-Backbone interact. energy: -0.276 local terms energy: -133.572879 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -219.214411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.214411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.214411 (E_RNA) where: Base-Base interactions energy: -97.537 where: short stacking energy: -78.951 Base-Backbone interact. energy: -1.198 local terms energy: -120.479680 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -7.695 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -188.216083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.216083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.216083 (E_RNA) where: Base-Base interactions energy: -64.039 where: short stacking energy: -51.685 Base-Backbone interact. energy: -0.505 local terms energy: -123.672925 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: 1.314 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -190.078437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.078437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.078437 (E_RNA) where: Base-Base interactions energy: -53.965 where: short stacking energy: -50.059 Base-Backbone interact. energy: -1.280 local terms energy: -134.833959 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -178.832225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.832225 (E_RNA) where: Base-Base interactions energy: -58.438 where: short stacking energy: -54.314 Base-Backbone interact. energy: -0.916 local terms energy: -119.478238 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -604.319128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319128 (E_RNA) where: Base-Base interactions energy: -380.985 where: short stacking energy: -179.287 Base-Backbone interact. energy: -0.549 local terms energy: -222.784677 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -537.609002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.609002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.609002 (E_RNA) where: Base-Base interactions energy: -338.705 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.760 local terms energy: -198.143982 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -574.278897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.278897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278897 (E_RNA) where: Base-Base interactions energy: -385.135 where: short stacking energy: -177.759 Base-Backbone interact. energy: -0.029 local terms energy: -189.114329 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -51.239 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -447.733378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.733378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.733378 (E_RNA) where: Base-Base interactions energy: -289.586 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.583 local terms energy: -157.564416 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -386.180091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.180091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.180091 (E_RNA) where: Base-Base interactions energy: -218.025 where: short stacking energy: -108.429 Base-Backbone interact. energy: -0.451 local terms energy: -167.704371 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -220.891369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.891369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.891369 (E_RNA) where: Base-Base interactions energy: -95.326 where: short stacking energy: -75.543 Base-Backbone interact. energy: 1.479 local terms energy: -127.044077 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -216.145263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.145263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.145263 (E_RNA) where: Base-Base interactions energy: -78.679 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.245 local terms energy: -137.221472 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -194.967742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.967742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.967742 (E_RNA) where: Base-Base interactions energy: -80.968 where: short stacking energy: -54.362 Base-Backbone interact. energy: 0.167 local terms energy: -114.166589 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: 0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -183.553231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.553231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.553231 (E_RNA) where: Base-Base interactions energy: -62.182 where: short stacking energy: -40.981 Base-Backbone interact. energy: -1.100 local terms energy: -120.270859 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: 8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -168.687056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.687056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.687056 (E_RNA) where: Base-Base interactions energy: -41.015 where: short stacking energy: -39.151 Base-Backbone interact. energy: -0.404 local terms energy: -127.267984 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: 3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -597.618947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.618947 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -185.719 Base-Backbone interact. energy: -0.842 local terms energy: -207.138536 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -582.632688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.632688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632688 (E_RNA) where: Base-Base interactions energy: -361.446 where: short stacking energy: -182.920 Base-Backbone interact. energy: -0.096 local terms energy: -221.091291 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -57.477 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -519.822819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.822819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.822819 (E_RNA) where: Base-Base interactions energy: -317.955 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.523 local terms energy: -201.344715 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -484.532703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.532703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.532703 (E_RNA) where: Base-Base interactions energy: -305.138 where: short stacking energy: -129.493 Base-Backbone interact. energy: 0.620 local terms energy: -180.014395 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -43.431 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -393.104421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.104421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.104421 (E_RNA) where: Base-Base interactions energy: -218.916 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.165 local terms energy: -174.022707 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -267.216784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.216784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.216784 (E_RNA) where: Base-Base interactions energy: -113.906 where: short stacking energy: -93.272 Base-Backbone interact. energy: 2.188 local terms energy: -155.498145 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -206.001616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.001616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.001616 (E_RNA) where: Base-Base interactions energy: -69.977 where: short stacking energy: -66.406 Base-Backbone interact. energy: -0.592 local terms energy: -135.433380 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -3.435 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -200.451899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.451899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.451899 (E_RNA) where: Base-Base interactions energy: -58.808 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.596 local terms energy: -141.048127 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -173.383144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.383144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.383144 (E_RNA) where: Base-Base interactions energy: -58.795 where: short stacking energy: -32.640 Base-Backbone interact. energy: 3.220 local terms energy: -117.807701 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: 2.739 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: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -193.716095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.716095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.716095 (E_RNA) where: Base-Base interactions energy: -57.597 where: short stacking energy: -52.693 Base-Backbone interact. energy: 0.289 local terms energy: -136.407825 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -608.607632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.607632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.607632 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -189.603 Base-Backbone interact. energy: -0.661 local terms energy: -223.803034 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -603.532042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.532042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532042 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -187.123 Base-Backbone interact. energy: -0.499 local terms energy: -206.108910 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -546.386479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386479 (E_RNA) where: Base-Base interactions energy: -341.129 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.308 local terms energy: -204.949599 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -499.728332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.728332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.728332 (E_RNA) where: Base-Base interactions energy: -318.781 where: short stacking energy: -149.443 Base-Backbone interact. energy: 0.561 local terms energy: -181.507525 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -407.572687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.572687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.572687 (E_RNA) where: Base-Base interactions energy: -225.477 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.827 local terms energy: -181.269273 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -269.269996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.269996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.269996 (E_RNA) where: Base-Base interactions energy: -119.208 where: short stacking energy: -73.534 Base-Backbone interact. energy: -0.518 local terms energy: -149.543750 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -219.433890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.433890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.433890 (E_RNA) where: Base-Base interactions energy: -74.482 where: short stacking energy: -59.926 Base-Backbone interact. energy: -0.332 local terms energy: -144.619879 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -198.973590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.973590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.973590 (E_RNA) where: Base-Base interactions energy: -75.102 where: short stacking energy: -41.802 Base-Backbone interact. energy: -0.833 local terms energy: -123.037878 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -180.202267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.202267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.202267 (E_RNA) where: Base-Base interactions energy: -60.863 where: short stacking energy: -58.797 Base-Backbone interact. energy: -2.703 local terms energy: -116.636475 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -173.595027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.595027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.595027 (E_RNA) where: Base-Base interactions energy: -55.215 where: short stacking energy: -44.791 Base-Backbone interact. energy: -0.990 local terms energy: -117.390067 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: 3.765 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -611.214276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.214276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.214276 (E_RNA) where: Base-Base interactions energy: -402.591 where: short stacking energy: -190.783 Base-Backbone interact. energy: 0.146 local terms energy: -208.769624 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -594.937769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937769 (E_RNA) where: Base-Base interactions energy: -384.187 where: short stacking energy: -185.029 Base-Backbone interact. energy: -0.329 local terms energy: -210.422169 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -532.020121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.020121 (E_RNA) where: Base-Base interactions energy: -330.485 where: short stacking energy: -161.700 Base-Backbone interact. energy: 1.832 local terms energy: -203.367234 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -495.496995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.496995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.496995 (E_RNA) where: Base-Base interactions energy: -312.979 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.425 local terms energy: -182.093087 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -40.636 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: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -391.630916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.630916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.630916 (E_RNA) where: Base-Base interactions energy: -221.718 where: short stacking energy: -133.715 Base-Backbone interact. energy: -0.313 local terms energy: -169.599540 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -270.753000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.753000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.753000 (E_RNA) where: Base-Base interactions energy: -119.127 where: short stacking energy: -70.241 Base-Backbone interact. energy: 0.838 local terms energy: -152.464289 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -210.447633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.447633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.447633 (E_RNA) where: Base-Base interactions energy: -75.068 where: short stacking energy: -67.680 Base-Backbone interact. energy: 0.109 local terms energy: -135.487902 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -197.787533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.787533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.787533 (E_RNA) where: Base-Base interactions energy: -69.838 where: short stacking energy: -60.077 Base-Backbone interact. energy: 1.019 local terms energy: -128.967941 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -4.314 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -193.947558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.947558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.947558 (E_RNA) where: Base-Base interactions energy: -68.938 where: short stacking energy: -57.915 Base-Backbone interact. energy: -0.038 local terms energy: -124.971533 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -170.387698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.387698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.387698 (E_RNA) where: Base-Base interactions energy: -69.538 where: short stacking energy: -50.777 Base-Backbone interact. energy: 1.533 local terms energy: -102.382569 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: 3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -610.103668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.103668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.103668 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -183.969 Base-Backbone interact. energy: -0.736 local terms energy: -226.657297 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -60.577 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.784294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.784294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.784294 (E_RNA) where: Base-Base interactions energy: -379.637 where: short stacking energy: -181.719 Base-Backbone interact. energy: 0.564 local terms energy: -225.711788 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -58.992 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -546.990706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.990706 (E_RNA) where: Base-Base interactions energy: -353.831 where: short stacking energy: -151.322 Base-Backbone interact. energy: 0.959 local terms energy: -194.119157 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -514.440110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.440110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.440110 (E_RNA) where: Base-Base interactions energy: -316.782 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.071 local terms energy: -197.587234 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -28.842 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -371.158873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.158873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.158873 (E_RNA) where: Base-Base interactions energy: -205.622 where: short stacking energy: -109.728 Base-Backbone interact. energy: 1.573 local terms energy: -167.110067 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -33.633 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: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -247.703518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.703518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.703518 (E_RNA) where: Base-Base interactions energy: -105.743 where: short stacking energy: -79.466 Base-Backbone interact. energy: 2.282 local terms energy: -144.241966 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -225.928599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.928599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.928599 (E_RNA) where: Base-Base interactions energy: -91.160 where: short stacking energy: -51.750 Base-Backbone interact. energy: -1.604 local terms energy: -133.164466 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -209.215785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.215785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.215785 (E_RNA) where: Base-Base interactions energy: -74.142 where: short stacking energy: -71.616 Base-Backbone interact. energy: 1.237 local terms energy: -136.310511 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -193.011949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.011949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.011949 (E_RNA) where: Base-Base interactions energy: -75.718 where: short stacking energy: -63.824 Base-Backbone interact. energy: 0.989 local terms energy: -118.282851 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -173.039612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.039612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.039612 (E_RNA) where: Base-Base interactions energy: -56.548 where: short stacking energy: -45.650 Base-Backbone interact. energy: -0.578 local terms energy: -115.913469 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: 3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -618.598546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.598546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.598546 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -203.017 Base-Backbone interact. energy: 0.370 local terms energy: -225.124940 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -566.945740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.945740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945740 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.451 local terms energy: -197.269396 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -556.607487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607487 (E_RNA) where: Base-Base interactions energy: -349.274 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.960 local terms energy: -206.374384 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -57.762 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: 129 Temperature: 1.050000 Total energy: -504.886569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.886569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.886569 (E_RNA) where: Base-Base interactions energy: -309.339 where: short stacking energy: -128.071 Base-Backbone interact. energy: -0.392 local terms energy: -195.155104 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -399.660539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.660539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.660539 (E_RNA) where: Base-Base interactions energy: -225.642 where: short stacking energy: -120.381 Base-Backbone interact. energy: 0.290 local terms energy: -174.308536 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -273.655731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.655731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.655731 (E_RNA) where: Base-Base interactions energy: -136.085 where: short stacking energy: -73.429 Base-Backbone interact. energy: -0.286 local terms energy: -137.284459 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -8.915 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -227.952126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.952126 (E_RNA) where: Base-Base interactions energy: -89.571 where: short stacking energy: -62.392 Base-Backbone interact. energy: 2.225 local terms energy: -140.606337 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -4.790 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -200.681534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.681534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.681534 (E_RNA) where: Base-Base interactions energy: -69.894 where: short stacking energy: -55.278 Base-Backbone interact. energy: 4.467 local terms energy: -135.254342 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -188.361314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.361314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.361314 (E_RNA) where: Base-Base interactions energy: -60.054 where: short stacking energy: -59.242 Base-Backbone interact. energy: -0.455 local terms energy: -127.853111 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -170.417251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.417251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.417251 (E_RNA) where: Base-Base interactions energy: -58.336 where: short stacking energy: -52.570 Base-Backbone interact. energy: -1.060 local terms energy: -111.022100 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: 2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -604.844955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.844955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844955 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -179.015 Base-Backbone interact. energy: -0.107 local terms energy: -219.010879 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -57.003 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -591.081011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.081011 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -177.925 Base-Backbone interact. energy: -0.285 local terms energy: -201.815024 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -57.743 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: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -555.152440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152440 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.549 local terms energy: -198.926031 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -53.193 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -516.379389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.379389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379389 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.308 local terms energy: -185.195425 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -427.121623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.121623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.121623 (E_RNA) where: Base-Base interactions energy: -257.045 where: short stacking energy: -118.729 Base-Backbone interact. energy: 0.657 local terms energy: -170.733599 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -25.035 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: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -259.954087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.954087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.954087 (E_RNA) where: Base-Base interactions energy: -113.209 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.356 local terms energy: -146.389104 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -217.474790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.474790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.474790 (E_RNA) where: Base-Base interactions energy: -79.784 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.643 local terms energy: -137.048134 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -214.710693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.710693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.710693 (E_RNA) where: Base-Base interactions energy: -87.640 where: short stacking energy: -47.889 Base-Backbone interact. energy: -0.889 local terms energy: -126.182138 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -196.183702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.183702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.183702 (E_RNA) where: Base-Base interactions energy: -74.658 where: short stacking energy: -58.859 Base-Backbone interact. energy: 0.121 local terms energy: -121.646097 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -2.537 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: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -163.892012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.892012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.892012 (E_RNA) where: Base-Base interactions energy: -61.627 where: short stacking energy: -56.202 Base-Backbone interact. energy: -1.970 local terms energy: -100.294589 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -618.605106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.605106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.605106 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -200.133 Base-Backbone interact. energy: 1.693 local terms energy: -219.541866 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -606.837430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.837430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.837430 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -180.927 Base-Backbone interact. energy: -0.515 local terms energy: -205.502254 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -566.354219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.354219 (E_RNA) where: Base-Base interactions energy: -362.614 where: short stacking energy: -177.825 Base-Backbone interact. energy: -0.232 local terms energy: -203.508918 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -530.183609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.183609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.183609 (E_RNA) where: Base-Base interactions energy: -342.502 where: short stacking energy: -157.507 Base-Backbone interact. energy: 1.436 local terms energy: -189.117817 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -447.945661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.945661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.945661 (E_RNA) where: Base-Base interactions energy: -268.327 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.510 local terms energy: -179.108477 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -275.343123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.343123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.343123 (E_RNA) where: Base-Base interactions energy: -116.170 where: short stacking energy: -80.628 Base-Backbone interact. energy: -0.906 local terms energy: -158.267525 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -244.679906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.679906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.679906 (E_RNA) where: Base-Base interactions energy: -91.018 where: short stacking energy: -69.806 Base-Backbone interact. energy: 0.748 local terms energy: -154.409642 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -10.949 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -195.783751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.783751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.783751 (E_RNA) where: Base-Base interactions energy: -91.798 where: short stacking energy: -60.551 Base-Backbone interact. energy: -0.563 local terms energy: -103.423178 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -185.664133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.664133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.664133 (E_RNA) where: Base-Base interactions energy: -60.835 where: short stacking energy: -49.276 Base-Backbone interact. energy: 1.868 local terms energy: -126.696924 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: 4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -180.617894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.617894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.617894 (E_RNA) where: Base-Base interactions energy: -55.019 where: short stacking energy: -55.019 Base-Backbone interact. energy: 0.645 local terms energy: -126.244143 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -623.105551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.105551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.105551 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -183.103 Base-Backbone interact. energy: -0.491 local terms energy: -220.004823 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.163251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.163251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.163251 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -191.177 Base-Backbone interact. energy: -0.596 local terms energy: -208.707466 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -60.408 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: 132 Temperature: 1.000000 Total energy: -554.484024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.484024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.484024 (E_RNA) where: Base-Base interactions energy: -352.119 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.184 local terms energy: -202.181821 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -52.426 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -519.626599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.626599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.626599 (E_RNA) where: Base-Base interactions energy: -340.347 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.351 local terms energy: -178.928496 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -372.399819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.399819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.399819 (E_RNA) where: Base-Base interactions energy: -209.260 where: short stacking energy: -110.507 Base-Backbone interact. energy: 0.779 local terms energy: -163.918697 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -254.887846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.887846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.887846 (E_RNA) where: Base-Base interactions energy: -103.358 where: short stacking energy: -96.894 Base-Backbone interact. energy: 0.244 local terms energy: -151.774338 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -201.534875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.534875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.534875 (E_RNA) where: Base-Base interactions energy: -70.709 where: short stacking energy: -63.496 Base-Backbone interact. energy: -0.258 local terms energy: -130.567801 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -7.218 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -180.793274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.793274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.793274 (E_RNA) where: Base-Base interactions energy: -57.825 where: short stacking energy: -55.526 Base-Backbone interact. energy: 1.522 local terms energy: -124.490111 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -207.722988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.722988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.722988 (E_RNA) where: Base-Base interactions energy: -63.754 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.319 local terms energy: -143.649461 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -4.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -170.101489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.101489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.101489 (E_RNA) where: Base-Base interactions energy: -47.990 where: short stacking energy: -41.337 Base-Backbone interact. energy: -0.368 local terms energy: -121.743071 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: 4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -618.927637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.927637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.927637 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -172.679 Base-Backbone interact. energy: 0.399 local terms energy: -217.873125 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -60.825 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: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -584.316350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.316350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.316350 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -184.103 Base-Backbone interact. energy: -0.508 local terms energy: -216.429956 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -570.426557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.426557 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -176.999 Base-Backbone interact. energy: -0.017 local terms energy: -198.207848 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -59.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -518.382646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.382646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.382646 (E_RNA) where: Base-Base interactions energy: -332.374 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.632 local terms energy: -185.376957 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -382.262595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.262595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.262595 (E_RNA) where: Base-Base interactions energy: -218.878 where: short stacking energy: -121.128 Base-Backbone interact. energy: 0.235 local terms energy: -163.619547 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -266.546384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.546384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.546384 (E_RNA) where: Base-Base interactions energy: -119.088 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.706 local terms energy: -146.752854 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -13.158 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: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -196.553773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.553773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.553773 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -72.107 Base-Backbone interact. energy: 5.524 local terms energy: -129.742387 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -11.357 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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -233.240005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.240005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.240005 (E_RNA) where: Base-Base interactions energy: -109.336 where: short stacking energy: -64.214 Base-Backbone interact. energy: -0.507 local terms energy: -123.396722 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.597 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -182.983588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.983588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.983588 (E_RNA) where: Base-Base interactions energy: -66.773 where: short stacking energy: -53.556 Base-Backbone interact. energy: -0.011 local terms energy: -116.199581 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: 7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -168.466942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.466942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.466942 (E_RNA) where: Base-Base interactions energy: -48.823 where: short stacking energy: -37.728 Base-Backbone interact. energy: -1.016 local terms energy: -118.627717 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: 5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -603.694591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.694591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.694591 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -178.726 Base-Backbone interact. energy: -1.194 local terms energy: -209.034734 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -570.857923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.857923 (E_RNA) where: Base-Base interactions energy: -362.474 where: short stacking energy: -190.923 Base-Backbone interact. energy: -0.858 local terms energy: -207.526043 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -572.049934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049934 (E_RNA) where: Base-Base interactions energy: -365.745 where: short stacking energy: -173.884 Base-Backbone interact. energy: 0.532 local terms energy: -206.836750 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -512.403055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.403055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.403055 (E_RNA) where: Base-Base interactions energy: -332.175 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.750 local terms energy: -179.478689 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -40.063 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: 134 Temperature: 1.100000 Total energy: -371.559938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.559938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.559938 (E_RNA) where: Base-Base interactions energy: -214.156 where: short stacking energy: -112.241 Base-Backbone interact. energy: -0.655 local terms energy: -156.749312 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -233.770654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.770654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.770654 (E_RNA) where: Base-Base interactions energy: -95.897 where: short stacking energy: -63.478 Base-Backbone interact. energy: -1.224 local terms energy: -136.649881 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -236.018380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.018380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.018380 (E_RNA) where: Base-Base interactions energy: -104.419 where: short stacking energy: -65.586 Base-Backbone interact. energy: -0.417 local terms energy: -131.181950 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -194.758830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.758830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.758830 (E_RNA) where: Base-Base interactions energy: -76.617 where: short stacking energy: -57.966 Base-Backbone interact. energy: -0.937 local terms energy: -117.205165 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -190.758857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.758857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.758857 (E_RNA) where: Base-Base interactions energy: -53.957 where: short stacking energy: -51.018 Base-Backbone interact. energy: -2.434 local terms energy: -134.368267 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -2.494 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -159.641926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.641926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.641926 (E_RNA) where: Base-Base interactions energy: -51.376 where: short stacking energy: -41.702 Base-Backbone interact. energy: -0.005 local terms energy: -108.260949 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: 5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -612.982238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.982238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.982238 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -182.033 Base-Backbone interact. energy: 4.823 local terms energy: -216.277633 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.099082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.099082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099082 (E_RNA) where: Base-Base interactions energy: -380.452 where: short stacking energy: -182.227 Base-Backbone interact. energy: -0.039 local terms energy: -222.607415 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -61.615 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -557.302637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.302637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.302637 (E_RNA) where: Base-Base interactions energy: -365.167 where: short stacking energy: -162.588 Base-Backbone interact. energy: -1.385 local terms energy: -190.749945 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -42.831 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -523.260490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.260490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.260490 (E_RNA) where: Base-Base interactions energy: -333.305 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.389 local terms energy: -189.566529 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -361.936703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.936703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.936703 (E_RNA) where: Base-Base interactions energy: -201.108 where: short stacking energy: -109.393 Base-Backbone interact. energy: 2.160 local terms energy: -162.989373 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -273.392544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.392544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.392544 (E_RNA) where: Base-Base interactions energy: -136.019 where: short stacking energy: -78.118 Base-Backbone interact. energy: 1.078 local terms energy: -138.451553 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -204.454206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.454206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.454206 (E_RNA) where: Base-Base interactions energy: -77.597 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.986 local terms energy: -125.871416 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -198.856637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.856637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.856637 (E_RNA) where: Base-Base interactions energy: -70.462 where: short stacking energy: -51.378 Base-Backbone interact. energy: -0.851 local terms energy: -127.543285 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -197.071757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.071757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.071757 (E_RNA) where: Base-Base interactions energy: -67.210 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.300 local terms energy: -129.560940 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: 3.735 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -176.961338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.961338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.961338 (E_RNA) where: Base-Base interactions energy: -64.430 where: short stacking energy: -48.232 Base-Backbone interact. energy: 3.993 local terms energy: -116.523753 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: 5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -612.326642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.326642 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -171.743 Base-Backbone interact. energy: 0.041 local terms energy: -218.391348 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -602.409698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.409698 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -190.983 Base-Backbone interact. energy: -0.045 local terms energy: -218.015633 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -566.705832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705832 (E_RNA) where: Base-Base interactions energy: -353.745 where: short stacking energy: -164.064 Base-Backbone interact. energy: 1.192 local terms energy: -214.152605 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -51.510 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: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -537.397593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.397593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.397593 (E_RNA) where: Base-Base interactions energy: -344.813 where: short stacking energy: -162.052 Base-Backbone interact. energy: -1.383 local terms energy: -191.201905 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -360.428175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.428175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.428175 (E_RNA) where: Base-Base interactions energy: -201.724 where: short stacking energy: -109.205 Base-Backbone interact. energy: 1.417 local terms energy: -160.120581 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -234.841662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.841662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.841662 (E_RNA) where: Base-Base interactions energy: -94.476 where: short stacking energy: -78.514 Base-Backbone interact. energy: -0.237 local terms energy: -140.128870 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -206.988064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.988064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.988064 (E_RNA) where: Base-Base interactions energy: -81.089 where: short stacking energy: -54.463 Base-Backbone interact. energy: -1.422 local terms energy: -124.476335 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -182.781962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.781962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.781962 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -47.626 Base-Backbone interact. energy: -1.086 local terms energy: -124.774436 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: 6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -176.366715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.366715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.366715 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -48.383 Base-Backbone interact. energy: 0.623 local terms energy: -122.404110 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -4.735 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -160.549724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.549724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.549724 (E_RNA) where: Base-Base interactions energy: -39.880 where: short stacking energy: -38.546 Base-Backbone interact. energy: -1.435 local terms energy: -119.235117 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: 7.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -609.360649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.360649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.360649 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -176.585 Base-Backbone interact. energy: -0.580 local terms energy: -207.775890 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -612.209000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.209000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.209000 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -185.923 Base-Backbone interact. energy: -0.027 local terms energy: -226.225153 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -535.954402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.954402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.954402 (E_RNA) where: Base-Base interactions energy: -345.702 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.464 local terms energy: -189.788740 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -548.618745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.618745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.618745 (E_RNA) where: Base-Base interactions energy: -356.889 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.713 local terms energy: -191.016873 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -362.384978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.384978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.384978 (E_RNA) where: Base-Base interactions energy: -194.628 where: short stacking energy: -108.570 Base-Backbone interact. energy: 0.224 local terms energy: -167.980780 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -230.634777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.634777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.634777 (E_RNA) where: Base-Base interactions energy: -89.909 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.484 local terms energy: -140.241763 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -207.803331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.803331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.803331 (E_RNA) where: Base-Base interactions energy: -72.682 where: short stacking energy: -68.184 Base-Backbone interact. energy: 0.283 local terms energy: -135.404789 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -199.214865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.214865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.214865 (E_RNA) where: Base-Base interactions energy: -65.531 where: short stacking energy: -46.136 Base-Backbone interact. energy: -0.911 local terms energy: -132.772672 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -190.872580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.872580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.872580 (E_RNA) where: Base-Base interactions energy: -77.550 where: short stacking energy: -49.987 Base-Backbone interact. energy: -1.306 local terms energy: -112.016947 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -182.850194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.850194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.850194 (E_RNA) where: Base-Base interactions energy: -62.171 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.165 local terms energy: -120.514431 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: 10.765 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -604.314303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.314303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.314303 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -172.923 Base-Backbone interact. energy: 1.027 local terms energy: -221.012537 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -594.993893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993893 (E_RNA) where: Base-Base interactions energy: -384.248 where: short stacking energy: -182.451 Base-Backbone interact. energy: 0.095 local terms energy: -210.840698 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -568.387988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.387988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.387988 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -159.260 Base-Backbone interact. energy: -1.632 local terms energy: -194.064116 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -52.388 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -512.546574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.546574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.546574 (E_RNA) where: Base-Base interactions energy: -331.518 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.160 local terms energy: -180.867716 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -371.234632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.234632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.234632 (E_RNA) where: Base-Base interactions energy: -200.333 where: short stacking energy: -107.742 Base-Backbone interact. energy: 2.481 local terms energy: -173.382006 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -235.389636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.389636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.389636 (E_RNA) where: Base-Base interactions energy: -94.626 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.815 local terms energy: -139.948460 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -213.741880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.741880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.741880 (E_RNA) where: Base-Base interactions energy: -78.724 where: short stacking energy: -58.514 Base-Backbone interact. energy: 0.681 local terms energy: -135.698317 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -204.148921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.148921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.148921 (E_RNA) where: Base-Base interactions energy: -72.124 where: short stacking energy: -64.341 Base-Backbone interact. energy: -0.713 local terms energy: -131.311301 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -190.563978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.563978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.563978 (E_RNA) where: Base-Base interactions energy: -72.394 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.167 local terms energy: -118.002707 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: 2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -192.449543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.449543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.449543 (E_RNA) where: Base-Base interactions energy: -78.637 where: short stacking energy: -43.355 Base-Backbone interact. energy: -1.330 local terms energy: -112.483169 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: 3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -605.023835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023835 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.160 local terms energy: -204.731913 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -594.915914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.915914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.915914 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -170.895 Base-Backbone interact. energy: -1.172 local terms energy: -217.922410 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -61.444 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -564.099861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099861 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -173.329 Base-Backbone interact. energy: 0.160 local terms energy: -205.380893 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -55.606 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -528.357961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.357961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.357961 (E_RNA) where: Base-Base interactions energy: -319.537 where: short stacking energy: -147.562 Base-Backbone interact. energy: -1.294 local terms energy: -207.527407 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -373.143661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.143661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.143661 (E_RNA) where: Base-Base interactions energy: -222.520 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.531 local terms energy: -150.092302 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -20.760 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -245.619559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.619559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.619559 (E_RNA) where: Base-Base interactions energy: -98.279 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.305 local terms energy: -147.035356 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -209.273279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.273279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.273279 (E_RNA) where: Base-Base interactions energy: -86.668 where: short stacking energy: -53.806 Base-Backbone interact. energy: -0.996 local terms energy: -121.609184 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -185.545583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.545583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.545583 (E_RNA) where: Base-Base interactions energy: -56.258 where: short stacking energy: -45.191 Base-Backbone interact. energy: -1.653 local terms energy: -127.634510 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: 12.275 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: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -204.671082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.671082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.671082 (E_RNA) where: Base-Base interactions energy: -63.868 where: short stacking energy: -53.342 Base-Backbone interact. energy: 2.790 local terms energy: -143.592869 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -163.309822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.309822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.309822 (E_RNA) where: Base-Base interactions energy: -47.847 where: short stacking energy: -44.074 Base-Backbone interact. energy: 2.375 local terms energy: -117.837743 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -592.871002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871002 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -193.273 Base-Backbone interact. energy: -0.091 local terms energy: -214.036345 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -608.128019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.128019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.128019 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -177.771 Base-Backbone interact. energy: -0.556 local terms energy: -215.679640 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -63.743 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -539.832162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.832162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.832162 (E_RNA) where: Base-Base interactions energy: -336.683 where: short stacking energy: -161.554 Base-Backbone interact. energy: -1.156 local terms energy: -201.993018 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -502.673358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.673358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.673358 (E_RNA) where: Base-Base interactions energy: -304.651 where: short stacking energy: -141.229 Base-Backbone interact. energy: 0.148 local terms energy: -198.170662 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -447.642029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.642029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.642029 (E_RNA) where: Base-Base interactions energy: -270.914 where: short stacking energy: -134.912 Base-Backbone interact. energy: -1.432 local terms energy: -175.295652 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -237.396814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.396814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.396814 (E_RNA) where: Base-Base interactions energy: -111.011 where: short stacking energy: -73.252 Base-Backbone interact. energy: -0.586 local terms energy: -125.799439 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -24.678 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: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -200.578768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.578768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.578768 (E_RNA) where: Base-Base interactions energy: -63.059 where: short stacking energy: -58.287 Base-Backbone interact. energy: 3.023 local terms energy: -140.542378 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -202.302988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.302988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.302988 (E_RNA) where: Base-Base interactions energy: -93.732 where: short stacking energy: -47.945 Base-Backbone interact. energy: 2.936 local terms energy: -111.507257 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -196.893995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.893995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.893995 (E_RNA) where: Base-Base interactions energy: -73.190 where: short stacking energy: -72.481 Base-Backbone interact. energy: 2.245 local terms energy: -125.948948 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -168.744495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.744495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.744495 (E_RNA) where: Base-Base interactions energy: -49.163 where: short stacking energy: -46.513 Base-Backbone interact. energy: 0.278 local terms energy: -119.859798 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.514332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.514332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514332 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -188.445 Base-Backbone interact. energy: -0.021 local terms energy: -219.717353 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -60.158 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: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -594.340424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.340424 (E_RNA) where: Base-Base interactions energy: -386.342 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.576 local terms energy: -207.423022 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -57.477 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -505.700114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.700114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.700114 (E_RNA) where: Base-Base interactions energy: -320.538 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.861 local terms energy: -184.301513 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -498.220065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.220065 (E_RNA) where: Base-Base interactions energy: -308.429 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.463 local terms energy: -189.328198 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -435.069893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.069893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.069893 (E_RNA) where: Base-Base interactions energy: -256.874 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.471 local terms energy: -177.724824 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -32.231 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: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -249.021931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.021931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.021931 (E_RNA) where: Base-Base interactions energy: -122.066 where: short stacking energy: -79.256 Base-Backbone interact. energy: 0.716 local terms energy: -127.672088 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -7.321 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: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -203.066944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.066944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.066944 (E_RNA) where: Base-Base interactions energy: -74.232 where: short stacking energy: -60.409 Base-Backbone interact. energy: -0.041 local terms energy: -128.794346 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -205.412592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.412592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.412592 (E_RNA) where: Base-Base interactions energy: -68.070 where: short stacking energy: -68.070 Base-Backbone interact. energy: 1.693 local terms energy: -139.035483 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -197.538350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.538350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.538350 (E_RNA) where: Base-Base interactions energy: -86.330 where: short stacking energy: -48.841 Base-Backbone interact. energy: -1.399 local terms energy: -109.809909 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: 8.719 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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -166.466943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.466943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.466943 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -47.729 Base-Backbone interact. energy: 1.173 local terms energy: -111.539471 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: 3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -617.887479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.887479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.887479 (E_RNA) where: Base-Base interactions energy: -398.308 where: short stacking energy: -177.268 Base-Backbone interact. energy: 2.698 local terms energy: -222.277471 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -595.147177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.147177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147177 (E_RNA) where: Base-Base interactions energy: -387.448 where: short stacking energy: -192.112 Base-Backbone interact. energy: 0.659 local terms energy: -208.357340 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -59.776 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: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -513.242406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.242406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.242406 (E_RNA) where: Base-Base interactions energy: -324.761 where: short stacking energy: -140.381 Base-Backbone interact. energy: -1.066 local terms energy: -187.416159 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -506.109702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.109702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.109702 (E_RNA) where: Base-Base interactions energy: -315.154 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.647 local terms energy: -190.308985 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -436.033264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.033264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.033264 (E_RNA) where: Base-Base interactions energy: -262.344 where: short stacking energy: -113.593 Base-Backbone interact. energy: -1.208 local terms energy: -172.481026 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -277.553271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.553271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.553271 (E_RNA) where: Base-Base interactions energy: -135.081 where: short stacking energy: -86.039 Base-Backbone interact. energy: 2.650 local terms energy: -145.121825 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -18.208 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -213.108109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.108109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.108109 (E_RNA) where: Base-Base interactions energy: -84.772 where: short stacking energy: -77.185 Base-Backbone interact. energy: 1.980 local terms energy: -130.316381 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -202.160011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.160011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.160011 (E_RNA) where: Base-Base interactions energy: -71.036 where: short stacking energy: -43.271 Base-Backbone interact. energy: -2.328 local terms energy: -128.796533 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -192.758578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.758578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.758578 (E_RNA) where: Base-Base interactions energy: -57.864 where: short stacking energy: -54.359 Base-Backbone interact. energy: 0.184 local terms energy: -135.078218 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: 4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -187.375990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.375990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.375990 (E_RNA) where: Base-Base interactions energy: -59.163 where: short stacking energy: -45.863 Base-Backbone interact. energy: 0.740 local terms energy: -128.953098 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -628.355658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.355658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.355658 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -184.056 Base-Backbone interact. energy: -0.329 local terms energy: -219.303799 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -617.174714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.174714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.174714 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -186.077 Base-Backbone interact. energy: -0.548 local terms energy: -215.246931 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -526.397207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.397207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.397207 (E_RNA) where: Base-Base interactions energy: -327.508 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.229 local terms energy: -198.660230 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -508.616693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.616693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.616693 (E_RNA) where: Base-Base interactions energy: -323.078 where: short stacking energy: -142.239 Base-Backbone interact. energy: -1.377 local terms energy: -184.162205 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -460.587107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.587107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.587107 (E_RNA) where: Base-Base interactions energy: -280.529 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.383 local terms energy: -179.675664 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -46.085 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -266.233932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.233932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.233932 (E_RNA) where: Base-Base interactions energy: -104.917 where: short stacking energy: -69.871 Base-Backbone interact. energy: 0.406 local terms energy: -161.722203 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -8.560 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: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -228.312351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.312351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.312351 (E_RNA) where: Base-Base interactions energy: -89.671 where: short stacking energy: -84.494 Base-Backbone interact. energy: 0.389 local terms energy: -139.030079 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -187.453794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.453794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.453794 (E_RNA) where: Base-Base interactions energy: -56.099 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.833 local terms energy: -130.521456 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: 3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -187.800496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.800496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.800496 (E_RNA) where: Base-Base interactions energy: -84.216 where: short stacking energy: -57.154 Base-Backbone interact. energy: 3.328 local terms energy: -106.912875 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: 3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -183.149735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.149735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.149735 (E_RNA) where: Base-Base interactions energy: -56.188 where: short stacking energy: -35.760 Base-Backbone interact. energy: -2.525 local terms energy: -124.436319 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: 3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -605.408897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.408897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408897 (E_RNA) where: Base-Base interactions energy: -382.750 where: short stacking energy: -195.612 Base-Backbone interact. energy: -0.523 local terms energy: -222.136672 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -64.558 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -610.802770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.802770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.802770 (E_RNA) where: Base-Base interactions energy: -403.483 where: short stacking energy: -186.252 Base-Backbone interact. energy: -1.114 local terms energy: -206.205566 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -61.582 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -527.109782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109782 (E_RNA) where: Base-Base interactions energy: -328.093 where: short stacking energy: -158.156 Base-Backbone interact. energy: -1.772 local terms energy: -197.244657 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -539.478762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.478762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.478762 (E_RNA) where: Base-Base interactions energy: -359.106 where: short stacking energy: -158.746 Base-Backbone interact. energy: 1.107 local terms energy: -181.479497 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -53.168 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -448.972967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.972967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.972967 (E_RNA) where: Base-Base interactions energy: -266.625 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.457 local terms energy: -181.891017 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -25.368 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: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -276.413239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.413239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.413239 (E_RNA) where: Base-Base interactions energy: -144.732 where: short stacking energy: -77.476 Base-Backbone interact. energy: 0.959 local terms energy: -132.640335 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -213.606297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.606297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.606297 (E_RNA) where: Base-Base interactions energy: -81.750 where: short stacking energy: -61.990 Base-Backbone interact. energy: 1.205 local terms energy: -133.061749 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -207.895406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.895406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.895406 (E_RNA) where: Base-Base interactions energy: -91.495 where: short stacking energy: -71.309 Base-Backbone interact. energy: -0.040 local terms energy: -116.360194 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -191.227116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.227116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.227116 (E_RNA) where: Base-Base interactions energy: -80.640 where: short stacking energy: -54.580 Base-Backbone interact. energy: -1.673 local terms energy: -108.914072 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: 11.569 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -158.632611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.632611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.632611 (E_RNA) where: Base-Base interactions energy: -44.857 where: short stacking energy: -42.113 Base-Backbone interact. energy: 2.041 local terms energy: -115.817241 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: 5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -605.202987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.202987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202987 (E_RNA) where: Base-Base interactions energy: -391.361 where: short stacking energy: -189.785 Base-Backbone interact. energy: -0.434 local terms energy: -213.408841 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -60.986 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: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.169252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.169252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169252 (E_RNA) where: Base-Base interactions energy: -397.188 where: short stacking energy: -170.230 Base-Backbone interact. energy: 0.567 local terms energy: -209.548226 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -55.213 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -555.908696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.908696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.908696 (E_RNA) where: Base-Base interactions energy: -362.659 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.062 local terms energy: -193.188128 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -518.804953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.804953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.804953 (E_RNA) where: Base-Base interactions energy: -329.759 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.537 local terms energy: -188.509001 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -448.101607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.101607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.101607 (E_RNA) where: Base-Base interactions energy: -275.141 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.474 local terms energy: -172.486807 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -288.256553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.256553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.256553 (E_RNA) where: Base-Base interactions energy: -140.713 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.307 local terms energy: -147.236120 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -214.114679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.114679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.114679 (E_RNA) where: Base-Base interactions energy: -103.581 where: short stacking energy: -61.714 Base-Backbone interact. energy: 0.967 local terms energy: -111.500314 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -221.351503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.351503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.351503 (E_RNA) where: Base-Base interactions energy: -100.978 where: short stacking energy: -65.562 Base-Backbone interact. energy: 0.408 local terms energy: -120.781163 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -172.476725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.476725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.476725 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -45.429 Base-Backbone interact. energy: -0.153 local terms energy: -126.894399 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -176.009951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.009951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.009951 (E_RNA) where: Base-Base interactions energy: -74.012 where: short stacking energy: -49.638 Base-Backbone interact. energy: -0.023 local terms energy: -101.974990 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: 3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -611.931494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.931494 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -177.902 Base-Backbone interact. energy: -0.495 local terms energy: -200.492478 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -565.429989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.429989 (E_RNA) where: Base-Base interactions energy: -360.189 where: short stacking energy: -177.926 Base-Backbone interact. energy: 0.255 local terms energy: -205.495901 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -546.057823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.057823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.057823 (E_RNA) where: Base-Base interactions energy: -347.713 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.194 local terms energy: -198.150317 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -556.976159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.976159 (E_RNA) where: Base-Base interactions energy: -364.132 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.540 local terms energy: -192.304273 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.160 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: 146 Temperature: 1.100000 Total energy: -424.734583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.734583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.734583 (E_RNA) where: Base-Base interactions energy: -259.973 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.448 local terms energy: -164.313934 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -28.670 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -267.333005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.333005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.333005 (E_RNA) where: Base-Base interactions energy: -125.030 where: short stacking energy: -86.229 Base-Backbone interact. energy: 0.012 local terms energy: -142.315014 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -280.744676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.744676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.744676 (E_RNA) where: Base-Base interactions energy: -140.537 where: short stacking energy: -88.686 Base-Backbone interact. energy: 3.419 local terms energy: -143.626176 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -242.227075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.227075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.227075 (E_RNA) where: Base-Base interactions energy: -100.802 where: short stacking energy: -55.331 Base-Backbone interact. energy: -1.156 local terms energy: -140.268828 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -183.424240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.424240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.424240 (E_RNA) where: Base-Base interactions energy: -49.021 where: short stacking energy: -36.664 Base-Backbone interact. energy: -1.481 local terms energy: -132.922581 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: 1.448 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -173.677634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.677634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.677634 (E_RNA) where: Base-Base interactions energy: -46.982 where: short stacking energy: -39.038 Base-Backbone interact. energy: 0.521 local terms energy: -127.216697 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: 4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -619.609255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.609255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.609255 (E_RNA) where: Base-Base interactions energy: -402.296 where: short stacking energy: -178.228 Base-Backbone interact. energy: -0.634 local terms energy: -216.678703 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -579.381221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.381221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381221 (E_RNA) where: Base-Base interactions energy: -360.396 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.608 local terms energy: -218.377617 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -557.551847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.551847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551847 (E_RNA) where: Base-Base interactions energy: -355.028 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.323 local terms energy: -202.201637 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -49.229 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: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -553.377360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.377360 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.393 local terms energy: -180.013289 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -439.377901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.377901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.377901 (E_RNA) where: Base-Base interactions energy: -257.471 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.480 local terms energy: -181.426036 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -293.336057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.336057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.336057 (E_RNA) where: Base-Base interactions energy: -151.050 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.883 local terms energy: -141.403215 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -251.898377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.898377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.898377 (E_RNA) where: Base-Base interactions energy: -115.977 where: short stacking energy: -83.647 Base-Backbone interact. energy: 1.195 local terms energy: -137.116349 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -222.894098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.894098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.894098 (E_RNA) where: Base-Base interactions energy: -84.712 where: short stacking energy: -53.644 Base-Backbone interact. energy: -0.678 local terms energy: -137.504252 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -180.176167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.176167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.176167 (E_RNA) where: Base-Base interactions energy: -62.509 where: short stacking energy: -32.615 Base-Backbone interact. energy: -1.857 local terms energy: -115.810807 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: 7.281 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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -169.899380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.899380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.899380 (E_RNA) where: Base-Base interactions energy: -39.294 where: short stacking energy: -36.956 Base-Backbone interact. energy: 1.342 local terms energy: -131.946927 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -605.229498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229498 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -162.777 Base-Backbone interact. energy: -1.361 local terms energy: -213.234998 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -584.235462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.235462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235462 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.238 local terms energy: -213.967883 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -589.024300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024300 (E_RNA) where: Base-Base interactions energy: -385.380 where: short stacking energy: -174.444 Base-Backbone interact. energy: -0.110 local terms energy: -203.534336 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -533.203624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.203624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.203624 (E_RNA) where: Base-Base interactions energy: -326.545 where: short stacking energy: -140.228 Base-Backbone interact. energy: 0.456 local terms energy: -207.115327 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -27.752 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: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -464.077076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.077076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.077076 (E_RNA) where: Base-Base interactions energy: -268.049 where: short stacking energy: -132.928 Base-Backbone interact. energy: 0.025 local terms energy: -196.053433 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -295.018710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.018710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.018710 (E_RNA) where: Base-Base interactions energy: -136.137 where: short stacking energy: -82.583 Base-Backbone interact. energy: 1.870 local terms energy: -160.751361 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -217.514054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.514054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.514054 (E_RNA) where: Base-Base interactions energy: -70.325 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.485 local terms energy: -146.704596 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -212.385317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.385317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.385317 (E_RNA) where: Base-Base interactions energy: -81.095 where: short stacking energy: -54.162 Base-Backbone interact. energy: -1.444 local terms energy: -129.845638 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -174.829266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.829266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.829266 (E_RNA) where: Base-Base interactions energy: -63.115 where: short stacking energy: -52.077 Base-Backbone interact. energy: -1.144 local terms energy: -110.570217 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -164.587317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.587317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.587317 (E_RNA) where: Base-Base interactions energy: -42.512 where: short stacking energy: -37.680 Base-Backbone interact. energy: 1.746 local terms energy: -123.821666 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: 6.238 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -614.973249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.973249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.973249 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -175.061 Base-Backbone interact. energy: -1.656 local terms energy: -210.335431 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -602.860515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860515 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -186.445 Base-Backbone interact. energy: -0.789 local terms energy: -212.780056 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -60.693 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -567.569847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.569847 (E_RNA) where: Base-Base interactions energy: -370.596 where: short stacking energy: -181.981 Base-Backbone interact. energy: 1.334 local terms energy: -198.308429 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -514.866871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.866871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.866871 (E_RNA) where: Base-Base interactions energy: -315.750 where: short stacking energy: -149.716 Base-Backbone interact. energy: 0.162 local terms energy: -199.279121 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -438.692006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.692006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.692006 (E_RNA) where: Base-Base interactions energy: -274.254 where: short stacking energy: -121.767 Base-Backbone interact. energy: -0.819 local terms energy: -163.619378 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -327.429944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.429944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.429944 (E_RNA) where: Base-Base interactions energy: -168.541 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.819 local terms energy: -158.069798 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -21.608 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: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -216.619807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619807 (E_RNA) where: Base-Base interactions energy: -77.744 where: short stacking energy: -63.175 Base-Backbone interact. energy: -0.953 local terms energy: -137.922800 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -17.877 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -203.668641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.668641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.668641 (E_RNA) where: Base-Base interactions energy: -90.272 where: short stacking energy: -41.174 Base-Backbone interact. energy: 3.857 local terms energy: -117.253439 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: 9.474 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -199.231979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.231979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.231979 (E_RNA) where: Base-Base interactions energy: -74.884 where: short stacking energy: -51.559 Base-Backbone interact. energy: -0.911 local terms energy: -123.436798 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: 10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -175.077325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.077325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.077325 (E_RNA) where: Base-Base interactions energy: -58.406 where: short stacking energy: -48.604 Base-Backbone interact. energy: 2.237 local terms energy: -118.909138 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -628.754757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.754757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.754757 (E_RNA) where: Base-Base interactions energy: -416.173 where: short stacking energy: -194.920 Base-Backbone interact. energy: -0.435 local terms energy: -212.146359 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.406167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.406167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406167 (E_RNA) where: Base-Base interactions energy: -392.041 where: short stacking energy: -172.858 Base-Backbone interact. energy: 0.523 local terms energy: -208.888428 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -579.358577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.358577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358577 (E_RNA) where: Base-Base interactions energy: -363.938 where: short stacking energy: -171.968 Base-Backbone interact. energy: 1.150 local terms energy: -216.570621 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -521.754021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.754021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.754021 (E_RNA) where: Base-Base interactions energy: -341.838 where: short stacking energy: -137.936 Base-Backbone interact. energy: -1.438 local terms energy: -178.478028 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -40.941 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: 150 Temperature: 1.100000 Total energy: -413.597500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.597500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.597500 (E_RNA) where: Base-Base interactions energy: -244.757 where: short stacking energy: -111.134 Base-Backbone interact. energy: -1.619 local terms energy: -167.221861 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -325.310029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.310029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.310029 (E_RNA) where: Base-Base interactions energy: -175.326 where: short stacking energy: -85.441 Base-Backbone interact. energy: -0.654 local terms energy: -149.330230 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -206.547149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.547149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.547149 (E_RNA) where: Base-Base interactions energy: -80.182 where: short stacking energy: -45.053 Base-Backbone interact. energy: -1.555 local terms energy: -124.809640 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: 4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -195.673726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.673726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.673726 (E_RNA) where: Base-Base interactions energy: -66.591 where: short stacking energy: -60.044 Base-Backbone interact. energy: -0.933 local terms energy: -128.149238 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -181.152225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.152225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.152225 (E_RNA) where: Base-Base interactions energy: -59.232 where: short stacking energy: -50.163 Base-Backbone interact. energy: 0.942 local terms energy: -122.862915 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -168.658133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.658133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.658133 (E_RNA) where: Base-Base interactions energy: -59.413 where: short stacking energy: -49.277 Base-Backbone interact. energy: -0.678 local terms energy: -108.566399 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: 2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -622.156693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.156693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.156693 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -186.769 Base-Backbone interact. energy: -0.718 local terms energy: -213.815489 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -55.264 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -584.705111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705111 (E_RNA) where: Base-Base interactions energy: -364.102 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.095 local terms energy: -220.507923 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -572.245983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.245983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.245983 (E_RNA) where: Base-Base interactions energy: -368.118 where: short stacking energy: -158.413 Base-Backbone interact. energy: -1.300 local terms energy: -202.827878 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -21.994 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -509.442753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.442753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.442753 (E_RNA) where: Base-Base interactions energy: -323.248 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.826 local terms energy: -185.369286 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -47.116 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -444.497658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.497658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.497658 (E_RNA) where: Base-Base interactions energy: -267.286 where: short stacking energy: -116.155 Base-Backbone interact. energy: -0.985 local terms energy: -176.226788 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -300.987038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.987038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.987038 (E_RNA) where: Base-Base interactions energy: -156.776 where: short stacking energy: -78.144 Base-Backbone interact. energy: 0.441 local terms energy: -144.652114 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -213.062664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.062664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.062664 (E_RNA) where: Base-Base interactions energy: -85.464 where: short stacking energy: -71.718 Base-Backbone interact. energy: 1.089 local terms energy: -128.686878 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -11.351 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -208.486851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.486851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.486851 (E_RNA) where: Base-Base interactions energy: -64.713 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.192 local terms energy: -143.582534 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -194.707298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.707298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.707298 (E_RNA) where: Base-Base interactions energy: -67.982 where: short stacking energy: -49.889 Base-Backbone interact. energy: -0.740 local terms energy: -125.985142 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -168.213576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.213576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.213576 (E_RNA) where: Base-Base interactions energy: -65.302 where: short stacking energy: -47.765 Base-Backbone interact. energy: 3.181 local terms energy: -106.093022 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -607.748775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.748775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.748775 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -198.921 Base-Backbone interact. energy: -0.140 local terms energy: -230.503860 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -34.093 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -614.182766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.182766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.182766 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.632 local terms energy: -219.331768 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -577.285000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.285000 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.539 local terms energy: -194.350116 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -526.558243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.558243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.558243 (E_RNA) where: Base-Base interactions energy: -333.212 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.479 local terms energy: -192.867278 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -432.737289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.737289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.737289 (E_RNA) where: Base-Base interactions energy: -260.598 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.537 local terms energy: -171.601766 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -313.167561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.167561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.167561 (E_RNA) where: Base-Base interactions energy: -165.187 where: short stacking energy: -92.887 Base-Backbone interact. energy: -0.207 local terms energy: -147.773233 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -199.670743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.670743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.670743 (E_RNA) where: Base-Base interactions energy: -80.329 where: short stacking energy: -63.250 Base-Backbone interact. energy: -0.433 local terms energy: -118.908703 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -192.893329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.893329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.893329 (E_RNA) where: Base-Base interactions energy: -44.092 where: short stacking energy: -41.245 Base-Backbone interact. energy: 1.665 local terms energy: -150.466343 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -204.180058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.180058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.180058 (E_RNA) where: Base-Base interactions energy: -80.672 where: short stacking energy: -57.479 Base-Backbone interact. energy: 1.633 local terms energy: -125.140971 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: 3.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -181.898558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.898558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.898558 (E_RNA) where: Base-Base interactions energy: -61.954 where: short stacking energy: -45.404 Base-Backbone interact. energy: -0.723 local terms energy: -119.221112 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: 5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -603.463639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.463639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463639 (E_RNA) where: Base-Base interactions energy: -387.890 where: short stacking energy: -186.157 Base-Backbone interact. energy: 0.440 local terms energy: -216.013949 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -56.272 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -615.460229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.460229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.460229 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.538 local terms energy: -207.308688 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -54.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -581.592071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.592071 (E_RNA) where: Base-Base interactions energy: -372.899 where: short stacking energy: -175.164 Base-Backbone interact. energy: 1.263 local terms energy: -209.955407 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -526.922689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.922689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.922689 (E_RNA) where: Base-Base interactions energy: -333.182 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.233 local terms energy: -193.507364 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -420.063899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.063899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.063899 (E_RNA) where: Base-Base interactions energy: -261.883 where: short stacking energy: -109.037 Base-Backbone interact. energy: -1.638 local terms energy: -156.543271 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -253.835245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.835245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.835245 (E_RNA) where: Base-Base interactions energy: -116.589 where: short stacking energy: -65.791 Base-Backbone interact. energy: 0.701 local terms energy: -137.947081 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -21.546 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -198.989675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.989675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.989675 (E_RNA) where: Base-Base interactions energy: -68.680 where: short stacking energy: -63.691 Base-Backbone interact. energy: -1.032 local terms energy: -129.277819 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -19.797 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -200.619742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.619742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.619742 (E_RNA) where: Base-Base interactions energy: -75.110 where: short stacking energy: -47.129 Base-Backbone interact. energy: -0.322 local terms energy: -125.187905 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -173.718348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.718348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.718348 (E_RNA) where: Base-Base interactions energy: -47.440 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.906 local terms energy: -125.372005 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -182.448027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.448027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.448027 (E_RNA) where: Base-Base interactions energy: -55.205 where: short stacking energy: -53.340 Base-Backbone interact. energy: -0.526 local terms energy: -126.716899 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: 0.150 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: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -629.941801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.941801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.941801 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -186.261 Base-Backbone interact. energy: -1.448 local terms energy: -196.647812 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -597.222387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.222387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222387 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -182.184 Base-Backbone interact. energy: -0.028 local terms energy: -212.214554 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -580.464695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.464695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464695 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.374 local terms energy: -200.740747 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -56.185 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: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -502.509319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.509319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.509319 (E_RNA) where: Base-Base interactions energy: -314.508 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.285 local terms energy: -187.716617 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -423.363201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.363201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.363201 (E_RNA) where: Base-Base interactions energy: -245.977 where: short stacking energy: -119.528 Base-Backbone interact. energy: 0.801 local terms energy: -178.187634 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -289.088734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.088734 (E_RNA) where: Base-Base interactions energy: -154.548 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.541 local terms energy: -133.999050 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -204.390115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.390115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.390115 (E_RNA) where: Base-Base interactions energy: -61.644 where: short stacking energy: -52.463 Base-Backbone interact. energy: 2.550 local terms energy: -145.296147 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -199.584335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.584335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.584335 (E_RNA) where: Base-Base interactions energy: -73.258 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.313 local terms energy: -126.013119 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -180.343691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.343691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.343691 (E_RNA) where: Base-Base interactions energy: -68.548 where: short stacking energy: -53.954 Base-Backbone interact. energy: 0.037 local terms energy: -111.833084 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: 8.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -162.346454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.346454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.346454 (E_RNA) where: Base-Base interactions energy: -50.366 where: short stacking energy: -29.865 Base-Backbone interact. energy: -0.375 local terms energy: -111.606109 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: 17.555 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: 155 Temperature: 0.900000 Total energy: -611.503015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.503015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.503015 (E_RNA) where: Base-Base interactions energy: -394.167 where: short stacking energy: -165.144 Base-Backbone interact. energy: 0.268 local terms energy: -217.603965 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -604.785756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.785756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785756 (E_RNA) where: Base-Base interactions energy: -382.702 where: short stacking energy: -171.867 Base-Backbone interact. energy: 1.618 local terms energy: -223.702227 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -53.701 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -555.676340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.676340 (E_RNA) where: Base-Base interactions energy: -353.232 where: short stacking energy: -163.305 Base-Backbone interact. energy: 2.166 local terms energy: -204.610259 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -454.991292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.991292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.991292 (E_RNA) where: Base-Base interactions energy: -285.909 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.243 local terms energy: -168.839158 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -425.147637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.147637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.147637 (E_RNA) where: Base-Base interactions energy: -259.245 where: short stacking energy: -128.285 Base-Backbone interact. energy: 3.605 local terms energy: -169.507436 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -288.563523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.563523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.563523 (E_RNA) where: Base-Base interactions energy: -154.089 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.836 local terms energy: -133.637869 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -208.184783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.184783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.184783 (E_RNA) where: Base-Base interactions energy: -73.962 where: short stacking energy: -64.431 Base-Backbone interact. energy: 1.021 local terms energy: -135.243300 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -22.971 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: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -182.012725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.012725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.012725 (E_RNA) where: Base-Base interactions energy: -63.679 where: short stacking energy: -48.740 Base-Backbone interact. energy: 0.901 local terms energy: -119.234793 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: 8.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -185.413142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.413142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.413142 (E_RNA) where: Base-Base interactions energy: -51.636 where: short stacking energy: -50.386 Base-Backbone interact. energy: -0.516 local terms energy: -133.260886 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -179.124727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.124727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.124727 (E_RNA) where: Base-Base interactions energy: -59.370 where: short stacking energy: -57.640 Base-Backbone interact. energy: -1.046 local terms energy: -118.708252 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: 5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -638.688815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.688815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.688815 (E_RNA) where: Base-Base interactions energy: -414.239 where: short stacking energy: -200.603 Base-Backbone interact. energy: -0.206 local terms energy: -224.243073 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -607.863117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.863117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863117 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -165.709 Base-Backbone interact. energy: 0.902 local terms energy: -206.457986 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -59.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -568.769571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769571 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.169 local terms energy: -211.804529 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -45.989 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -474.758817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.758817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.758817 (E_RNA) where: Base-Base interactions energy: -293.794 where: short stacking energy: -140.756 Base-Backbone interact. energy: -1.180 local terms energy: -179.785311 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -402.643005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.643005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.643005 (E_RNA) where: Base-Base interactions energy: -243.834 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.468 local terms energy: -158.340287 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -297.890297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.890297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.890297 (E_RNA) where: Base-Base interactions energy: -153.228 where: short stacking energy: -82.974 Base-Backbone interact. energy: -0.533 local terms energy: -144.129523 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -233.876773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.876773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.876773 (E_RNA) where: Base-Base interactions energy: -98.215 where: short stacking energy: -82.719 Base-Backbone interact. energy: 2.558 local terms energy: -138.219584 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -5.969 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -188.317027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.317027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.317027 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.775 local terms energy: -125.832248 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: 2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -187.063003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.063003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.063003 (E_RNA) where: Base-Base interactions energy: -79.507 where: short stacking energy: -42.320 Base-Backbone interact. energy: 0.399 local terms energy: -107.954468 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: 6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -175.335670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.335670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.335670 (E_RNA) where: Base-Base interactions energy: -64.434 where: short stacking energy: -46.442 Base-Backbone interact. energy: -0.375 local terms energy: -110.527027 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -627.790600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.790600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.790600 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -189.526 Base-Backbone interact. energy: -0.642 local terms energy: -211.798418 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -605.259161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.259161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.259161 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -197.649 Base-Backbone interact. energy: -0.230 local terms energy: -219.178431 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -62.222 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: 157 Temperature: 1.000000 Total energy: -575.029990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.029990 (E_RNA) where: Base-Base interactions energy: -370.324 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.502 local terms energy: -204.204814 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.452 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -487.313962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.313962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.313962 (E_RNA) where: Base-Base interactions energy: -315.435 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.390 local terms energy: -171.488841 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -395.599339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.599339 (E_RNA) where: Base-Base interactions energy: -246.633 where: short stacking energy: -117.276 Base-Backbone interact. energy: -0.607 local terms energy: -148.359352 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -22.457 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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -312.676280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.676280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.676280 (E_RNA) where: Base-Base interactions energy: -161.895 where: short stacking energy: -98.136 Base-Backbone interact. energy: 2.531 local terms energy: -153.311729 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -204.928870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.928870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.928870 (E_RNA) where: Base-Base interactions energy: -71.361 where: short stacking energy: -63.012 Base-Backbone interact. energy: 2.505 local terms energy: -136.072812 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -200.742180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.742180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.742180 (E_RNA) where: Base-Base interactions energy: -77.705 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.783 local terms energy: -122.253654 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -176.618539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.618539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.618539 (E_RNA) where: Base-Base interactions energy: -68.191 where: short stacking energy: -62.148 Base-Backbone interact. energy: 2.671 local terms energy: -111.097708 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: 2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -174.190792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.190792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.190792 (E_RNA) where: Base-Base interactions energy: -49.028 where: short stacking energy: -47.080 Base-Backbone interact. energy: 0.713 local terms energy: -125.875931 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: 0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -648.644622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.644622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.644622 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -200.142 Base-Backbone interact. energy: 0.446 local terms energy: -225.219005 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -581.530478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530478 (E_RNA) where: Base-Base interactions energy: -373.523 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.334 local terms energy: -207.672862 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -59.776 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -581.469986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.469986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469986 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.748 local terms energy: -208.841907 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -481.697021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.697021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.697021 (E_RNA) where: Base-Base interactions energy: -292.228 where: short stacking energy: -125.456 Base-Backbone interact. energy: 1.766 local terms energy: -191.235062 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -37.448 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: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -440.734065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.734065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.734065 (E_RNA) where: Base-Base interactions energy: -275.637 where: short stacking energy: -117.584 Base-Backbone interact. energy: 0.042 local terms energy: -165.138391 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -301.037991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.037991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.037991 (E_RNA) where: Base-Base interactions energy: -157.878 where: short stacking energy: -86.604 Base-Backbone interact. energy: 0.960 local terms energy: -144.119630 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -8.210 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -210.706293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.706293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.706293 (E_RNA) where: Base-Base interactions energy: -88.126 where: short stacking energy: -60.436 Base-Backbone interact. energy: 0.631 local terms energy: -123.210596 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -212.897414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.897414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.897414 (E_RNA) where: Base-Base interactions energy: -69.055 where: short stacking energy: -57.169 Base-Backbone interact. energy: 2.427 local terms energy: -146.269669 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -167.599879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.599879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.599879 (E_RNA) where: Base-Base interactions energy: -61.208 where: short stacking energy: -40.877 Base-Backbone interact. energy: -0.635 local terms energy: -105.756948 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: 6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -160.282837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.282837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.282837 (E_RNA) where: Base-Base interactions energy: -55.223 where: short stacking energy: -54.343 Base-Backbone interact. energy: -0.314 local terms energy: -104.746688 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -642.263134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.263134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.263134 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -179.656 Base-Backbone interact. energy: -1.517 local terms energy: -221.578673 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -601.685362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685362 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.574 local terms energy: -215.386063 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -555.756924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.756924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756924 (E_RNA) where: Base-Base interactions energy: -353.834 where: short stacking energy: -179.044 Base-Backbone interact. energy: -0.430 local terms energy: -201.492996 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -483.794173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.794173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.794173 (E_RNA) where: Base-Base interactions energy: -300.204 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.130 local terms energy: -183.460459 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -481.630307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.630307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.630307 (E_RNA) where: Base-Base interactions energy: -303.468 where: short stacking energy: -155.400 Base-Backbone interact. energy: -1.087 local terms energy: -177.075392 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -34.459 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -277.912826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.912826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.912826 (E_RNA) where: Base-Base interactions energy: -122.585 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.535 local terms energy: -154.792499 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -196.070258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.070258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.070258 (E_RNA) where: Base-Base interactions energy: -73.365 where: short stacking energy: -70.373 Base-Backbone interact. energy: -0.770 local terms energy: -121.935584 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -195.583586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.583586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.583586 (E_RNA) where: Base-Base interactions energy: -70.118 where: short stacking energy: -57.309 Base-Backbone interact. energy: -0.261 local terms energy: -125.204879 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -185.762502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.762502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.762502 (E_RNA) where: Base-Base interactions energy: -56.119 where: short stacking energy: -46.098 Base-Backbone interact. energy: -4.090 local terms energy: -125.552780 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 0.417 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: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -172.382957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.382957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.382957 (E_RNA) where: Base-Base interactions energy: -56.884 where: short stacking energy: -52.355 Base-Backbone interact. energy: -0.295 local terms energy: -115.203765 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -3.861 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: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -632.336312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.336312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.336312 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -184.169 Base-Backbone interact. energy: -1.087 local terms energy: -217.732058 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -596.872856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872856 (E_RNA) where: Base-Base interactions energy: -384.012 where: short stacking energy: -175.823 Base-Backbone interact. energy: -0.713 local terms energy: -212.147406 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -56.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -566.745097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.745097 (E_RNA) where: Base-Base interactions energy: -354.411 where: short stacking energy: -175.795 Base-Backbone interact. energy: -0.079 local terms energy: -212.254796 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -54.832 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: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -461.234118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.234118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.234118 (E_RNA) where: Base-Base interactions energy: -289.036 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.228 local terms energy: -171.969722 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -458.850753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.850753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.850753 (E_RNA) where: Base-Base interactions energy: -280.373 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.500 local terms energy: -177.977324 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -225.568324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.568324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.568324 (E_RNA) where: Base-Base interactions energy: -94.233 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.545 local terms energy: -130.790174 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -232.898039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.898039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.898039 (E_RNA) where: Base-Base interactions energy: -113.098 where: short stacking energy: -57.908 Base-Backbone interact. energy: 1.932 local terms energy: -121.732246 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -195.836748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.836748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.836748 (E_RNA) where: Base-Base interactions energy: -69.134 where: short stacking energy: -47.036 Base-Backbone interact. energy: -1.844 local terms energy: -124.859028 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: 3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -182.342187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.342187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.342187 (E_RNA) where: Base-Base interactions energy: -70.493 where: short stacking energy: -43.435 Base-Backbone interact. energy: 3.452 local terms energy: -115.300829 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: 8.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -186.479260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.479260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.479260 (E_RNA) where: Base-Base interactions energy: -88.428 where: short stacking energy: -49.736 Base-Backbone interact. energy: 1.261 local terms energy: -99.312348 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: 9.002 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -641.682285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.682285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.682285 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -194.521 Base-Backbone interact. energy: -0.408 local terms energy: -225.933854 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -33.730 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: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -557.806966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.806966 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.146 local terms energy: -221.152684 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -575.704801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.704801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.704801 (E_RNA) where: Base-Base interactions energy: -366.644 where: short stacking energy: -153.424 Base-Backbone interact. energy: -1.185 local terms energy: -207.875191 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -497.667133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.667133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.667133 (E_RNA) where: Base-Base interactions energy: -308.946 where: short stacking energy: -151.368 Base-Backbone interact. energy: -3.147 local terms energy: -185.574155 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -46.956 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: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -453.460199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.460199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.460199 (E_RNA) where: Base-Base interactions energy: -255.632 where: short stacking energy: -119.739 Base-Backbone interact. energy: -0.309 local terms energy: -197.519604 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -37.766 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -242.668429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.668429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.668429 (E_RNA) where: Base-Base interactions energy: -112.918 where: short stacking energy: -79.053 Base-Backbone interact. energy: 3.182 local terms energy: -132.932321 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -258.973314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.973314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.973314 (E_RNA) where: Base-Base interactions energy: -106.067 where: short stacking energy: -63.965 Base-Backbone interact. energy: -0.544 local terms energy: -152.362500 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -200.563521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.563521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.563521 (E_RNA) where: Base-Base interactions energy: -72.237 where: short stacking energy: -64.875 Base-Backbone interact. energy: 3.739 local terms energy: -132.065664 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: 2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -181.341512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.341512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.341512 (E_RNA) where: Base-Base interactions energy: -57.286 where: short stacking energy: -45.974 Base-Backbone interact. energy: -1.550 local terms energy: -122.506006 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -184.955090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.955090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.955090 (E_RNA) where: Base-Base interactions energy: -75.811 where: short stacking energy: -42.437 Base-Backbone interact. energy: -0.444 local terms energy: -108.700543 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: 6.440 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: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -626.726267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.726267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.726267 (E_RNA) where: Base-Base interactions energy: -412.753 where: short stacking energy: -185.651 Base-Backbone interact. energy: -0.516 local terms energy: -213.456885 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -550.390095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.390095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390095 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.154 local terms energy: -196.745105 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -581.104831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.104831 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -165.403 Base-Backbone interact. energy: -1.281 local terms energy: -198.271676 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -485.894573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.894573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.894573 (E_RNA) where: Base-Base interactions energy: -294.605 where: short stacking energy: -121.425 Base-Backbone interact. energy: -0.172 local terms energy: -191.117752 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -39.498 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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -460.393569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.393569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.393569 (E_RNA) where: Base-Base interactions energy: -271.800 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.059 local terms energy: -188.534703 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -39.404 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: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -263.578427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.578427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.578427 (E_RNA) where: Base-Base interactions energy: -116.459 where: short stacking energy: -76.321 Base-Backbone interact. energy: -0.180 local terms energy: -146.939307 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -13.789 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: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -198.748858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.748858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.748858 (E_RNA) where: Base-Base interactions energy: -57.081 where: short stacking energy: -56.856 Base-Backbone interact. energy: 1.895 local terms energy: -143.563009 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -8.652 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -214.717012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.717012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.717012 (E_RNA) where: Base-Base interactions energy: -92.055 where: short stacking energy: -77.578 Base-Backbone interact. energy: -0.380 local terms energy: -122.281286 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -192.435196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.435196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.435196 (E_RNA) where: Base-Base interactions energy: -83.738 where: short stacking energy: -53.135 Base-Backbone interact. energy: 0.160 local terms energy: -108.857243 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -160.725856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.725856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.725856 (E_RNA) where: Base-Base interactions energy: -49.617 where: short stacking energy: -45.377 Base-Backbone interact. energy: 3.376 local terms energy: -114.484733 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: 3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -623.803993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.803993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.803993 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -195.910 Base-Backbone interact. energy: -1.296 local terms energy: -210.677041 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -60.169 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -599.635072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635072 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.527 local terms energy: -217.421219 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -567.119009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119009 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.678 local terms energy: -197.589639 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -506.489899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.489899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.489899 (E_RNA) where: Base-Base interactions energy: -323.533 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.831 local terms energy: -182.125904 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -51.733 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: 163 Temperature: 1.100000 Total energy: -428.644408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.644408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.644408 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.197 local terms energy: -165.729649 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -304.971929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.971929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.971929 (E_RNA) where: Base-Base interactions energy: -159.574 where: short stacking energy: -99.947 Base-Backbone interact. energy: -0.553 local terms energy: -144.845117 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -205.186828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.186828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.186828 (E_RNA) where: Base-Base interactions energy: -89.421 where: short stacking energy: -55.166 Base-Backbone interact. energy: 0.713 local terms energy: -116.478323 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -185.963386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.963386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.963386 (E_RNA) where: Base-Base interactions energy: -58.262 where: short stacking energy: -42.435 Base-Backbone interact. energy: -1.110 local terms energy: -126.591173 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: 6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -181.977137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.977137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.977137 (E_RNA) where: Base-Base interactions energy: -53.656 where: short stacking energy: -49.970 Base-Backbone interact. energy: 2.165 local terms energy: -130.485850 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -190.744134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.744134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.744134 (E_RNA) where: Base-Base interactions energy: -56.859 where: short stacking energy: -41.806 Base-Backbone interact. energy: 1.241 local terms energy: -135.126619 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -622.621383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.621383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.621383 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -186.813 Base-Backbone interact. energy: -0.178 local terms energy: -209.297678 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.047602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.047602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.047602 (E_RNA) where: Base-Base interactions energy: -399.403 where: short stacking energy: -169.881 Base-Backbone interact. energy: -1.620 local terms energy: -199.025162 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -532.950574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.950574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.950574 (E_RNA) where: Base-Base interactions energy: -329.972 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.503 local terms energy: -202.475178 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -48.468 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -514.171963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.171963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171963 (E_RNA) where: Base-Base interactions energy: -330.965 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.911 local terms energy: -182.296027 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -425.084136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.084136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.084136 (E_RNA) where: Base-Base interactions energy: -250.491 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.722 local terms energy: -173.870780 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -27.999 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -371.497953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.497953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.497953 (E_RNA) where: Base-Base interactions energy: -212.895 where: short stacking energy: -105.337 Base-Backbone interact. energy: 0.036 local terms energy: -158.639605 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -208.897244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.897244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.897244 (E_RNA) where: Base-Base interactions energy: -80.520 where: short stacking energy: -66.856 Base-Backbone interact. energy: -1.965 local terms energy: -126.412286 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -187.797170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.797170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.797170 (E_RNA) where: Base-Base interactions energy: -76.655 where: short stacking energy: -54.542 Base-Backbone interact. energy: -1.858 local terms energy: -109.283916 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: 14.714 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -177.676874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.676874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.676874 (E_RNA) where: Base-Base interactions energy: -54.532 where: short stacking energy: -45.993 Base-Backbone interact. energy: -0.934 local terms energy: -122.210607 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: 4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -165.808821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.808821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.808821 (E_RNA) where: Base-Base interactions energy: -60.882 where: short stacking energy: -43.329 Base-Backbone interact. energy: -0.681 local terms energy: -104.245684 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: 6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -628.721052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.721052 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -187.210 Base-Backbone interact. energy: 0.738 local terms energy: -206.325113 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -56.711 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: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -558.363876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.363876 (E_RNA) where: Base-Base interactions energy: -344.200 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.872 local terms energy: -213.292672 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -563.413594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.413594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413594 (E_RNA) where: Base-Base interactions energy: -363.477 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.508 local terms energy: -199.428364 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -33.507 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -538.865038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.865038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.865038 (E_RNA) where: Base-Base interactions energy: -348.007 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.172 local terms energy: -190.686654 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -407.320593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.320593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.320593 (E_RNA) where: Base-Base interactions energy: -241.741 where: short stacking energy: -115.792 Base-Backbone interact. energy: -0.277 local terms energy: -165.302321 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -321.299246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.299246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.299246 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -82.855 Base-Backbone interact. energy: -0.973 local terms energy: -138.398797 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -227.082481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.082481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.082481 (E_RNA) where: Base-Base interactions energy: -91.083 where: short stacking energy: -78.298 Base-Backbone interact. energy: -0.765 local terms energy: -135.235381 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -20.872 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -199.164148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.164148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.164148 (E_RNA) where: Base-Base interactions energy: -67.714 where: short stacking energy: -48.399 Base-Backbone interact. energy: -1.449 local terms energy: -130.000909 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -185.305449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.305449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.305449 (E_RNA) where: Base-Base interactions energy: -64.512 where: short stacking energy: -58.577 Base-Backbone interact. energy: -1.060 local terms energy: -119.732913 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: 4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -184.349367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.349367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.349367 (E_RNA) where: Base-Base interactions energy: -80.873 where: short stacking energy: -63.400 Base-Backbone interact. energy: -0.572 local terms energy: -102.904548 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: 2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -637.730427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.730427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.730427 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -185.192 Base-Backbone interact. energy: -1.109 local terms energy: -217.724723 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -54.415 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -542.494454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494454 (E_RNA) where: Base-Base interactions energy: -346.665 where: short stacking energy: -178.359 Base-Backbone interact. energy: -0.103 local terms energy: -195.726214 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -565.514052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514052 (E_RNA) where: Base-Base interactions energy: -352.445 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.685 local terms energy: -212.383597 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -534.054426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054426 (E_RNA) where: Base-Base interactions energy: -343.475 where: short stacking energy: -165.872 Base-Backbone interact. energy: 0.909 local terms energy: -191.489038 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.062 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -402.497337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.497337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.497337 (E_RNA) where: Base-Base interactions energy: -237.719 where: short stacking energy: -126.210 Base-Backbone interact. energy: -0.762 local terms energy: -164.016872 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -322.039427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.039427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.039427 (E_RNA) where: Base-Base interactions energy: -172.552 where: short stacking energy: -92.014 Base-Backbone interact. energy: -0.053 local terms energy: -149.434927 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -211.426072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.426072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.426072 (E_RNA) where: Base-Base interactions energy: -93.052 where: short stacking energy: -64.121 Base-Backbone interact. energy: 0.196 local terms energy: -118.569862 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: 4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -198.426947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.426947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.426947 (E_RNA) where: Base-Base interactions energy: -62.325 where: short stacking energy: -55.627 Base-Backbone interact. energy: -1.185 local terms energy: -134.916670 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -185.111699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.111699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.111699 (E_RNA) where: Base-Base interactions energy: -71.545 where: short stacking energy: -51.167 Base-Backbone interact. energy: 0.110 local terms energy: -113.676726 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: 3.569 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: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -176.085708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.085708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.085708 (E_RNA) where: Base-Base interactions energy: -57.584 where: short stacking energy: -43.786 Base-Backbone interact. energy: -0.977 local terms energy: -117.524757 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -625.529618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.529618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.529618 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -186.861 Base-Backbone interact. energy: -1.063 local terms energy: -204.911571 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -580.661436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.661436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.661436 (E_RNA) where: Base-Base interactions energy: -378.272 where: short stacking energy: -177.298 Base-Backbone interact. energy: -0.354 local terms energy: -202.035800 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -486.578671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.578671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.578671 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.107 local terms energy: -190.127221 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -541.483529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.483529 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.360 local terms energy: -193.617703 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -452.696395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.696395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.696395 (E_RNA) where: Base-Base interactions energy: -282.734 where: short stacking energy: -141.015 Base-Backbone interact. energy: 0.495 local terms energy: -170.457706 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -323.676987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.676987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.676987 (E_RNA) where: Base-Base interactions energy: -187.223 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.426 local terms energy: -136.027648 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -208.931963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.931963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.931963 (E_RNA) where: Base-Base interactions energy: -91.965 where: short stacking energy: -57.433 Base-Backbone interact. energy: -0.763 local terms energy: -116.204712 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: 8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -199.029649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.029649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.029649 (E_RNA) where: Base-Base interactions energy: -90.281 where: short stacking energy: -53.688 Base-Backbone interact. energy: 0.788 local terms energy: -109.537018 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -191.400228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.400228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.400228 (E_RNA) where: Base-Base interactions energy: -82.737 where: short stacking energy: -49.368 Base-Backbone interact. energy: 1.648 local terms energy: -110.311564 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: 6.882 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -172.472182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.472182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.472182 (E_RNA) where: Base-Base interactions energy: -55.483 where: short stacking energy: -43.101 Base-Backbone interact. energy: -1.051 local terms energy: -115.938387 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: 4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -638.316706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.316706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.316706 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -200.594 Base-Backbone interact. energy: -0.295 local terms energy: -213.467626 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -62.400 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -580.231634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.231634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.231634 (E_RNA) where: Base-Base interactions energy: -365.133 where: short stacking energy: -175.280 Base-Backbone interact. energy: -0.155 local terms energy: -214.943351 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -57.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -545.850787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.850787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850787 (E_RNA) where: Base-Base interactions energy: -341.784 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.499 local terms energy: -203.567857 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -32.871 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -485.891062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.891062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.891062 (E_RNA) where: Base-Base interactions energy: -304.781 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.432 local terms energy: -180.678257 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -447.155390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.155390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.155390 (E_RNA) where: Base-Base interactions energy: -272.224 where: short stacking energy: -136.419 Base-Backbone interact. energy: -0.072 local terms energy: -174.859900 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -41.960 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -338.924334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.924334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.924334 (E_RNA) where: Base-Base interactions energy: -183.821 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.762 local terms energy: -154.341721 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -30.284 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: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -229.488222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.488222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.488222 (E_RNA) where: Base-Base interactions energy: -96.193 where: short stacking energy: -41.171 Base-Backbone interact. energy: 1.213 local terms energy: -134.507880 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -2.092 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -203.394973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.394973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.394973 (E_RNA) where: Base-Base interactions energy: -95.218 where: short stacking energy: -55.438 Base-Backbone interact. energy: -0.386 local terms energy: -107.791225 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: 7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -188.810271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.810271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.810271 (E_RNA) where: Base-Base interactions energy: -62.558 where: short stacking energy: -56.612 Base-Backbone interact. energy: -1.692 local terms energy: -124.559913 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -194.282940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.282940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.282940 (E_RNA) where: Base-Base interactions energy: -80.499 where: short stacking energy: -51.576 Base-Backbone interact. energy: -0.867 local terms energy: -112.917248 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -633.772170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.772170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.772170 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -190.460 Base-Backbone interact. energy: -0.080 local terms energy: -220.992940 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -61.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -601.960742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.960742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.960742 (E_RNA) where: Base-Base interactions energy: -383.076 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.470 local terms energy: -218.414851 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -549.475622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.475622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.475622 (E_RNA) where: Base-Base interactions energy: -355.607 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.821 local terms energy: -193.047192 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -461.514753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.514753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.514753 (E_RNA) where: Base-Base interactions energy: -272.478 where: short stacking energy: -117.885 Base-Backbone interact. energy: 0.275 local terms energy: -189.311663 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -471.184263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.184263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.184263 (E_RNA) where: Base-Base interactions energy: -286.105 where: short stacking energy: -141.283 Base-Backbone interact. energy: -0.362 local terms energy: -184.717756 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -327.967936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.967936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.967936 (E_RNA) where: Base-Base interactions energy: -167.691 where: short stacking energy: -89.733 Base-Backbone interact. energy: 1.481 local terms energy: -161.758163 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -207.049076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.049076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.049076 (E_RNA) where: Base-Base interactions energy: -71.911 where: short stacking energy: -67.901 Base-Backbone interact. energy: 1.579 local terms energy: -136.716722 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -224.104699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.104699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.104699 (E_RNA) where: Base-Base interactions energy: -81.412 where: short stacking energy: -77.913 Base-Backbone interact. energy: 1.617 local terms energy: -144.309552 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -194.977516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.977516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.977516 (E_RNA) where: Base-Base interactions energy: -84.018 where: short stacking energy: -48.143 Base-Backbone interact. energy: -0.555 local terms energy: -110.403846 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: 6.602 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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -171.614902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.614902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.614902 (E_RNA) where: Base-Base interactions energy: -69.811 where: short stacking energy: -47.811 Base-Backbone interact. energy: -0.641 local terms energy: -101.163172 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: 10.001 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: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -631.938997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.938997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.938997 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -199.895 Base-Backbone interact. energy: 0.577 local terms energy: -206.050668 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -595.143670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143670 (E_RNA) where: Base-Base interactions energy: -376.207 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.264 local terms energy: -218.672492 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -546.724854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.724854 (E_RNA) where: Base-Base interactions energy: -349.684 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.791 local terms energy: -196.250093 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -47.297 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -484.574122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.574122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.574122 (E_RNA) where: Base-Base interactions energy: -295.593 where: short stacking energy: -136.542 Base-Backbone interact. energy: 0.682 local terms energy: -189.663866 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -469.705496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.705496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.705496 (E_RNA) where: Base-Base interactions energy: -284.854 where: short stacking energy: -132.399 Base-Backbone interact. energy: -1.281 local terms energy: -183.569828 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -333.956008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.956008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.956008 (E_RNA) where: Base-Base interactions energy: -169.912 where: short stacking energy: -95.881 Base-Backbone interact. energy: -0.318 local terms energy: -163.725802 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -201.197359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.197359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.197359 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -52.764 Base-Backbone interact. energy: 2.293 local terms energy: -123.140342 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -184.805041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.805041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.805041 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -57.253 Base-Backbone interact. energy: -1.510 local terms energy: -119.917732 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: 4.300 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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -175.621560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.621560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.621560 (E_RNA) where: Base-Base interactions energy: -56.389 where: short stacking energy: -41.137 Base-Backbone interact. energy: -1.259 local terms energy: -117.972810 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: 6.541 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: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -165.427104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.427104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.427104 (E_RNA) where: Base-Base interactions energy: -56.474 where: short stacking energy: -38.464 Base-Backbone interact. energy: 0.854 local terms energy: -109.807306 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: 1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -642.706517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.706517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.706517 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -203.813 Base-Backbone interact. energy: -0.052 local terms energy: -223.709401 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -65.387 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -589.930630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.930630 (E_RNA) where: Base-Base interactions energy: -378.370 where: short stacking energy: -185.433 Base-Backbone interact. energy: -0.849 local terms energy: -210.711415 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -57.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -526.459013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.459013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.459013 (E_RNA) where: Base-Base interactions energy: -338.434 where: short stacking energy: -157.750 Base-Backbone interact. energy: 0.245 local terms energy: -188.270192 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.079 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: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -467.453872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.453872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.453872 (E_RNA) where: Base-Base interactions energy: -283.958 where: short stacking energy: -119.079 Base-Backbone interact. energy: -1.300 local terms energy: -182.195557 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -467.633066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.633066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.633066 (E_RNA) where: Base-Base interactions energy: -285.550 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.584 local terms energy: -181.498255 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -46.160 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: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -296.716520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.716520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.716520 (E_RNA) where: Base-Base interactions energy: -142.809 where: short stacking energy: -72.495 Base-Backbone interact. energy: 0.215 local terms energy: -154.122107 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -195.768913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.768913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.768913 (E_RNA) where: Base-Base interactions energy: -76.148 where: short stacking energy: -52.466 Base-Backbone interact. energy: -0.261 local terms energy: -119.359433 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: 2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -203.270465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.270465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.270465 (E_RNA) where: Base-Base interactions energy: -81.971 where: short stacking energy: -68.056 Base-Backbone interact. energy: -2.168 local terms energy: -119.132091 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -182.766145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.766145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.766145 (E_RNA) where: Base-Base interactions energy: -69.890 where: short stacking energy: -54.269 Base-Backbone interact. energy: -0.482 local terms energy: -112.394242 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: 9.455 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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -158.903084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.903084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.903084 (E_RNA) where: Base-Base interactions energy: -53.641 where: short stacking energy: -26.729 Base-Backbone interact. energy: -2.439 local terms energy: -102.822955 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: 9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -638.297884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.297884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.297884 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -195.960 Base-Backbone interact. energy: -0.530 local terms energy: -220.695649 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -581.746672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746672 (E_RNA) where: Base-Base interactions energy: -363.387 where: short stacking energy: -183.109 Base-Backbone interact. energy: -0.317 local terms energy: -218.042753 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -59.470 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -552.107405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107405 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -157.335 Base-Backbone interact. energy: -1.079 local terms energy: -201.967473 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -486.087118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.087118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.087118 (E_RNA) where: Base-Base interactions energy: -300.183 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.891 local terms energy: -185.013688 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -469.459206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.459206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.459206 (E_RNA) where: Base-Base interactions energy: -270.643 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.518 local terms energy: -198.297932 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -43.177 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -317.095109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.095109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.095109 (E_RNA) where: Base-Base interactions energy: -172.686 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.690 local terms energy: -143.719829 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -226.292077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.292077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.292077 (E_RNA) where: Base-Base interactions energy: -86.087 where: short stacking energy: -67.118 Base-Backbone interact. energy: 0.562 local terms energy: -140.767084 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -220.573114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.573114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.573114 (E_RNA) where: Base-Base interactions energy: -98.208 where: short stacking energy: -71.555 Base-Backbone interact. energy: 3.055 local terms energy: -125.420161 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -177.095619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.095619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.095619 (E_RNA) where: Base-Base interactions energy: -63.226 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.231 local terms energy: -113.638475 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -169.084278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.084278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.084278 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -46.946 Base-Backbone interact. energy: 2.025 local terms energy: -105.560836 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -18.070 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -650.443428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.443428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.443428 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -199.978 Base-Backbone interact. energy: -0.476 local terms energy: -226.677886 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -581.390021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.390021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.390021 (E_RNA) where: Base-Base interactions energy: -384.666 where: short stacking energy: -175.125 Base-Backbone interact. energy: -0.603 local terms energy: -196.121607 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -559.877276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.877276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.877276 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.276 local terms energy: -199.997090 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -476.191908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.191908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.191908 (E_RNA) where: Base-Base interactions energy: -291.192 where: short stacking energy: -148.762 Base-Backbone interact. energy: 0.426 local terms energy: -185.425420 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -472.898098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.898098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.898098 (E_RNA) where: Base-Base interactions energy: -292.898 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.146 local terms energy: -179.854886 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -39.314 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -319.205919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.205919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.205919 (E_RNA) where: Base-Base interactions energy: -158.066 where: short stacking energy: -85.279 Base-Backbone interact. energy: -1.194 local terms energy: -159.945438 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -15.411 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: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -229.321170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.321170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.321170 (E_RNA) where: Base-Base interactions energy: -82.369 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.140 local terms energy: -146.812670 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -11.764 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -212.379730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.379730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.379730 (E_RNA) where: Base-Base interactions energy: -94.068 where: short stacking energy: -63.389 Base-Backbone interact. energy: 2.988 local terms energy: -121.300663 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -9.983 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: 173 Temperature: 1.300000 Total energy: -177.391465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.391465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.391465 (E_RNA) where: Base-Base interactions energy: -61.226 where: short stacking energy: -49.411 Base-Backbone interact. energy: 0.207 local terms energy: -116.372368 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: 7.858 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: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -169.202728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.202728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.202728 (E_RNA) where: Base-Base interactions energy: -45.264 where: short stacking energy: -39.578 Base-Backbone interact. energy: -0.411 local terms energy: -123.527470 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -654.174070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.174070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.174070 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -199.834 Base-Backbone interact. energy: -0.304 local terms energy: -230.534312 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -583.847438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847438 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -184.542 Base-Backbone interact. energy: -0.372 local terms energy: -206.284472 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -562.792755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.792755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.792755 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.772 local terms energy: -197.889134 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -487.200591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.200591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.200591 (E_RNA) where: Base-Base interactions energy: -302.668 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.111 local terms energy: -184.421603 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -485.469169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469169 (E_RNA) where: Base-Base interactions energy: -296.597 where: short stacking energy: -138.816 Base-Backbone interact. energy: -0.261 local terms energy: -188.611562 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -41.259 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -328.671103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.671103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.671103 (E_RNA) where: Base-Base interactions energy: -172.949 where: short stacking energy: -95.679 Base-Backbone interact. energy: -0.510 local terms energy: -155.212394 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -201.011488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.011488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.011488 (E_RNA) where: Base-Base interactions energy: -70.087 where: short stacking energy: -47.704 Base-Backbone interact. energy: -1.423 local terms energy: -129.501127 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: 5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -186.085223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.085223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.085223 (E_RNA) where: Base-Base interactions energy: -66.048 where: short stacking energy: -31.039 Base-Backbone interact. energy: -0.796 local terms energy: -119.240578 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: 7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -181.616574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.616574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.616574 (E_RNA) where: Base-Base interactions energy: -64.992 where: short stacking energy: -36.978 Base-Backbone interact. energy: -1.705 local terms energy: -114.920179 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: 9.680 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -160.165142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.165142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.165142 (E_RNA) where: Base-Base interactions energy: -49.453 where: short stacking energy: -42.578 Base-Backbone interact. energy: 4.166 local terms energy: -114.877427 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: 5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -649.417881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.417881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.417881 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -205.893 Base-Backbone interact. energy: -0.031 local terms energy: -226.028774 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -578.265632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265632 (E_RNA) where: Base-Base interactions energy: -361.295 where: short stacking energy: -180.663 Base-Backbone interact. energy: -0.099 local terms energy: -216.871352 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -574.492012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.492012 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -178.598 Base-Backbone interact. energy: 1.080 local terms energy: -196.585871 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -53.895 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -520.133599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.133599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.133599 (E_RNA) where: Base-Base interactions energy: -326.829 where: short stacking energy: -144.773 Base-Backbone interact. energy: -1.310 local terms energy: -191.994478 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -43.216 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -500.205615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.205615 (E_RNA) where: Base-Base interactions energy: -310.180 where: short stacking energy: -141.250 Base-Backbone interact. energy: 0.163 local terms energy: -190.188339 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -299.738796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.738796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.738796 (E_RNA) where: Base-Base interactions energy: -153.112 where: short stacking energy: -73.872 Base-Backbone interact. energy: 0.040 local terms energy: -146.667158 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -16.085 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -210.823212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.823212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.823212 (E_RNA) where: Base-Base interactions energy: -85.506 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.840 local terms energy: -124.477068 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: 6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -199.522312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.522312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.522312 (E_RNA) where: Base-Base interactions energy: -77.017 where: short stacking energy: -59.153 Base-Backbone interact. energy: -2.018 local terms energy: -120.487351 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: 0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -172.589297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.589297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.589297 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -52.271 Base-Backbone interact. energy: -0.843 local terms energy: -99.618557 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: 4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -170.199872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.199872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.199872 (E_RNA) where: Base-Base interactions energy: -61.415 where: short stacking energy: -54.146 Base-Backbone interact. energy: -0.976 local terms energy: -107.808956 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -20.636 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: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -643.456695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.456695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.456695 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -198.219 Base-Backbone interact. energy: -0.081 local terms energy: -217.685543 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -66.454 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: 176 Temperature: 0.950000 Total energy: -579.888707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.888707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888707 (E_RNA) where: Base-Base interactions energy: -365.104 where: short stacking energy: -160.136 Base-Backbone interact. energy: 0.009 local terms energy: -214.793473 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -582.968282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.968282 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -177.872 Base-Backbone interact. energy: -0.750 local terms energy: -209.650573 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -62.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -479.086692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.086692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.086692 (E_RNA) where: Base-Base interactions energy: -291.255 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.875 local terms energy: -186.956529 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -509.066394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.066394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.066394 (E_RNA) where: Base-Base interactions energy: -328.828 where: short stacking energy: -146.994 Base-Backbone interact. energy: 1.080 local terms energy: -181.317881 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -314.436005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.436005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.436005 (E_RNA) where: Base-Base interactions energy: -172.989 where: short stacking energy: -98.681 Base-Backbone interact. energy: 0.819 local terms energy: -142.265648 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -21.300 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -212.836987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.836987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.836987 (E_RNA) where: Base-Base interactions energy: -85.566 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.333 local terms energy: -126.937213 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -13.041 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: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -208.777029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.777029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.777029 (E_RNA) where: Base-Base interactions energy: -89.915 where: short stacking energy: -54.284 Base-Backbone interact. energy: 0.512 local terms energy: -119.373762 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -174.896494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.896494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.896494 (E_RNA) where: Base-Base interactions energy: -63.081 where: short stacking energy: -57.994 Base-Backbone interact. energy: 2.135 local terms energy: -113.950765 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -159.396787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.396787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.396787 (E_RNA) where: Base-Base interactions energy: -49.731 where: short stacking energy: -36.189 Base-Backbone interact. energy: -0.906 local terms energy: -108.759863 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: 1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -638.356240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.356240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.356240 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -192.175 Base-Backbone interact. energy: -0.526 local terms energy: -223.898773 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -577.806941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806941 (E_RNA) where: Base-Base interactions energy: -366.235 where: short stacking energy: -184.062 Base-Backbone interact. energy: -0.383 local terms energy: -211.189340 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -581.188952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.188952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.188952 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -164.489 Base-Backbone interact. energy: -2.284 local terms energy: -189.722003 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -534.527737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.527737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527737 (E_RNA) where: Base-Base interactions energy: -340.189 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.045 local terms energy: -194.293754 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -442.949734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.949734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.949734 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.555 local terms energy: -180.765528 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -357.685368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.685368 (E_RNA) where: Base-Base interactions energy: -189.667 where: short stacking energy: -101.234 Base-Backbone interact. energy: -0.509 local terms energy: -167.509792 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -212.960430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.960430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.960430 (E_RNA) where: Base-Base interactions energy: -72.644 where: short stacking energy: -57.191 Base-Backbone interact. energy: -0.791 local terms energy: -139.526192 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -193.367277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.367277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.367277 (E_RNA) where: Base-Base interactions energy: -79.791 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.349 local terms energy: -113.226629 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -194.292642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.292642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.292642 (E_RNA) where: Base-Base interactions energy: -78.062 where: short stacking energy: -57.346 Base-Backbone interact. energy: -0.854 local terms energy: -115.376751 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -1.900 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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -170.559345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.559345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.559345 (E_RNA) where: Base-Base interactions energy: -51.648 where: short stacking energy: -44.569 Base-Backbone interact. energy: -1.500 local terms energy: -117.411038 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: 5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -647.002305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.002305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.002305 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -195.796 Base-Backbone interact. energy: -0.097 local terms energy: -226.917233 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -575.779098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.779098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.779098 (E_RNA) where: Base-Base interactions energy: -376.176 where: short stacking energy: -182.296 Base-Backbone interact. energy: -0.026 local terms energy: -199.576349 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -61.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -595.552435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.552435 (E_RNA) where: Base-Base interactions energy: -384.221 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.460 local terms energy: -210.871530 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -532.111637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.111637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.111637 (E_RNA) where: Base-Base interactions energy: -335.333 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.478 local terms energy: -196.300641 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -456.385053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.385053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.385053 (E_RNA) where: Base-Base interactions energy: -283.560 where: short stacking energy: -144.183 Base-Backbone interact. energy: 0.156 local terms energy: -172.981329 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -330.415379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.415379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.415379 (E_RNA) where: Base-Base interactions energy: -175.927 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.190 local terms energy: -154.298111 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -27.079 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -256.869862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.869862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.869862 (E_RNA) where: Base-Base interactions energy: -126.699 where: short stacking energy: -75.452 Base-Backbone interact. energy: -0.352 local terms energy: -129.819272 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -196.575417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.575417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.575417 (E_RNA) where: Base-Base interactions energy: -58.983 where: short stacking energy: -49.367 Base-Backbone interact. energy: 2.601 local terms energy: -140.192998 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: 3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -181.601529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.601529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.601529 (E_RNA) where: Base-Base interactions energy: -67.704 where: short stacking energy: -42.269 Base-Backbone interact. energy: -0.081 local terms energy: -113.816785 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -155.382639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.382639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.382639 (E_RNA) where: Base-Base interactions energy: -38.133 where: short stacking energy: -34.849 Base-Backbone interact. energy: 1.966 local terms energy: -119.215192 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -19.595 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: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -656.844134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.844134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.844134 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -219.367 Base-Backbone interact. energy: -0.006 local terms energy: -230.838468 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -70.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -592.892215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.892215 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -178.964 Base-Backbone interact. energy: -0.485 local terms energy: -214.225300 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -586.277580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.277580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277580 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -153.173 Base-Backbone interact. energy: -1.451 local terms energy: -209.088757 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -551.618722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.618722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.618722 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -148.716 Base-Backbone interact. energy: 1.163 local terms energy: -192.791073 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.002 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: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -434.908963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.908963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.908963 (E_RNA) where: Base-Base interactions energy: -260.724 where: short stacking energy: -122.424 Base-Backbone interact. energy: 0.129 local terms energy: -174.314283 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -308.381333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.381333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.381333 (E_RNA) where: Base-Base interactions energy: -155.913 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.442 local terms energy: -152.026502 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -239.711725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.711725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.711725 (E_RNA) where: Base-Base interactions energy: -107.744 where: short stacking energy: -80.924 Base-Backbone interact. energy: -0.921 local terms energy: -131.046385 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -211.705662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.705662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.705662 (E_RNA) where: Base-Base interactions energy: -72.847 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.220 local terms energy: -138.637987 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -171.801405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.801405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.801405 (E_RNA) where: Base-Base interactions energy: -64.681 where: short stacking energy: -53.613 Base-Backbone interact. energy: 1.492 local terms energy: -108.612449 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: 6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -174.475620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.475620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.475620 (E_RNA) where: Base-Base interactions energy: -59.129 where: short stacking energy: -38.372 Base-Backbone interact. energy: 0.155 local terms energy: -115.500856 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: 3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -654.443786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.443786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.443786 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -196.237 Base-Backbone interact. energy: -0.660 local terms energy: -229.668241 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -65.088 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: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -589.994367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994367 (E_RNA) where: Base-Base interactions energy: -383.608 where: short stacking energy: -171.738 Base-Backbone interact. energy: 0.363 local terms energy: -206.749773 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -585.310219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310219 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.890 local terms energy: -207.933422 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -549.197026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197026 (E_RNA) where: Base-Base interactions energy: -339.165 where: short stacking energy: -151.175 Base-Backbone interact. energy: 0.754 local terms energy: -210.785194 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -47.213 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -445.188098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.188098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.188098 (E_RNA) where: Base-Base interactions energy: -269.179 where: short stacking energy: -131.364 Base-Backbone interact. energy: 1.361 local terms energy: -177.370765 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -319.298243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.298243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.298243 (E_RNA) where: Base-Base interactions energy: -170.944 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.065 local terms energy: -148.289126 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -247.891027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.891027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.891027 (E_RNA) where: Base-Base interactions energy: -100.264 where: short stacking energy: -68.248 Base-Backbone interact. energy: -0.612 local terms energy: -147.015162 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -11.147 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -195.053083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.053083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.053083 (E_RNA) where: Base-Base interactions energy: -71.326 where: short stacking energy: -65.045 Base-Backbone interact. energy: 2.079 local terms energy: -125.805322 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -190.492222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.492222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.492222 (E_RNA) where: Base-Base interactions energy: -61.255 where: short stacking energy: -59.125 Base-Backbone interact. energy: 2.925 local terms energy: -132.162580 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -162.768558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.768558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.768558 (E_RNA) where: Base-Base interactions energy: -50.063 where: short stacking energy: -39.775 Base-Backbone interact. energy: -0.671 local terms energy: -112.034429 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: 6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -644.742086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.742086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.742086 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -196.174 Base-Backbone interact. energy: -0.252 local terms energy: -217.391325 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -597.412013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.412013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.412013 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -176.221 Base-Backbone interact. energy: 1.295 local terms energy: -210.788424 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -571.653325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.653325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.653325 (E_RNA) where: Base-Base interactions energy: -360.945 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.414 local terms energy: -210.293633 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -556.150323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.150323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150323 (E_RNA) where: Base-Base interactions energy: -364.347 where: short stacking energy: -152.032 Base-Backbone interact. energy: -1.671 local terms energy: -190.131689 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -434.100252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.100252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.100252 (E_RNA) where: Base-Base interactions energy: -255.368 where: short stacking energy: -137.540 Base-Backbone interact. energy: -0.583 local terms energy: -178.149194 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -322.454911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.454911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.454911 (E_RNA) where: Base-Base interactions energy: -191.419 where: short stacking energy: -90.366 Base-Backbone interact. energy: -0.291 local terms energy: -130.744593 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -211.794631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.794631 (E_RNA) where: Base-Base interactions energy: -88.830 where: short stacking energy: -73.428 Base-Backbone interact. energy: 0.320 local terms energy: -123.284484 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -202.083596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.083596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.083596 (E_RNA) where: Base-Base interactions energy: -76.029 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.119 local terms energy: -125.935106 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -182.559695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.559695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.559695 (E_RNA) where: Base-Base interactions energy: -80.109 where: short stacking energy: -42.063 Base-Backbone interact. energy: -0.921 local terms energy: -101.529466 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: 2.211 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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -163.954660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.954660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.954660 (E_RNA) where: Base-Base interactions energy: -44.774 where: short stacking energy: -35.040 Base-Backbone interact. energy: -1.183 local terms energy: -117.997564 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: 5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -625.757441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.757441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.757441 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -184.506 Base-Backbone interact. energy: -1.597 local terms energy: -205.871734 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -25.356 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -612.304219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.304219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.304219 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -191.871 Base-Backbone interact. energy: -0.712 local terms energy: -214.837653 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -565.489026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.489026 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -168.925 Base-Backbone interact. energy: 3.751 local terms energy: -192.853266 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -532.269432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.269432 (E_RNA) where: Base-Base interactions energy: -328.492 where: short stacking energy: -159.864 Base-Backbone interact. energy: 1.285 local terms energy: -205.063199 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -442.220747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.220747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.220747 (E_RNA) where: Base-Base interactions energy: -251.075 where: short stacking energy: -122.264 Base-Backbone interact. energy: -1.420 local terms energy: -189.725693 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -45.934 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -319.252594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.252594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.252594 (E_RNA) where: Base-Base interactions energy: -175.689 where: short stacking energy: -88.832 Base-Backbone interact. energy: 0.092 local terms energy: -143.656170 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -210.960456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.960456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.960456 (E_RNA) where: Base-Base interactions energy: -73.426 where: short stacking energy: -65.789 Base-Backbone interact. energy: -1.914 local terms energy: -135.620498 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -198.317759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.317759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.317759 (E_RNA) where: Base-Base interactions energy: -77.349 where: short stacking energy: -70.332 Base-Backbone interact. energy: 3.947 local terms energy: -124.915549 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -183.156763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.156763 (E_RNA) where: Base-Base interactions energy: -70.833 where: short stacking energy: -51.684 Base-Backbone interact. energy: -0.906 local terms energy: -111.418084 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: 3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -164.461272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.461272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.461272 (E_RNA) where: Base-Base interactions energy: -41.626 where: short stacking energy: -35.670 Base-Backbone interact. energy: 0.651 local terms energy: -123.486287 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: 4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -619.229498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.229498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.229498 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -181.170 Base-Backbone interact. energy: -0.309 local terms energy: -204.336675 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -617.543730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.543730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.543730 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -188.662 Base-Backbone interact. energy: 0.744 local terms energy: -209.639269 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -63.832 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -579.612780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612780 (E_RNA) where: Base-Base interactions energy: -370.472 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.247 local terms energy: -208.893413 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -50.471 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -553.940747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940747 (E_RNA) where: Base-Base interactions energy: -342.859 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.185 local terms energy: -210.896473 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -55.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -447.007049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.007049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.007049 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -131.111 Base-Backbone interact. energy: -0.357 local terms energy: -183.424790 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -346.145500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.145500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.145500 (E_RNA) where: Base-Base interactions energy: -207.565 where: short stacking energy: -109.232 Base-Backbone interact. energy: -1.452 local terms energy: -137.129356 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -18.419 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -201.574849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.574849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.574849 (E_RNA) where: Base-Base interactions energy: -73.430 where: short stacking energy: -58.744 Base-Backbone interact. energy: 1.372 local terms energy: -129.517558 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: 2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -265.568061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.568061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.568061 (E_RNA) where: Base-Base interactions energy: -136.974 where: short stacking energy: -68.066 Base-Backbone interact. energy: 3.242 local terms energy: -131.836032 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -176.122987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.122987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.122987 (E_RNA) where: Base-Base interactions energy: -68.305 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.694 local terms energy: -107.123976 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -181.054127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.054127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.054127 (E_RNA) where: Base-Base interactions energy: -59.786 where: short stacking energy: -39.420 Base-Backbone interact. energy: -1.225 local terms energy: -120.043375 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -12.798 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: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -652.833322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.833322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.833322 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -206.435 Base-Backbone interact. energy: -0.925 local terms energy: -227.929698 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -609.597018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.597018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.597018 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.763 local terms energy: -193.683523 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -556.058367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.058367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058367 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.519 local terms energy: -192.718886 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -550.997010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.997010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997010 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -166.505 Base-Backbone interact. energy: 1.662 local terms energy: -190.887334 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -49.498 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -388.637337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.637337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.637337 (E_RNA) where: Base-Base interactions energy: -206.993 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.118 local terms energy: -181.526564 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -386.970142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.970142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.970142 (E_RNA) where: Base-Base interactions energy: -234.040 where: short stacking energy: -105.941 Base-Backbone interact. energy: 0.166 local terms energy: -153.096310 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -271.385219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.385219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.385219 (E_RNA) where: Base-Base interactions energy: -130.388 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.420 local terms energy: -140.577891 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -173.123725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.123725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.123725 (E_RNA) where: Base-Base interactions energy: -54.121 where: short stacking energy: -41.109 Base-Backbone interact. energy: 4.372 local terms energy: -123.374470 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: 2.729 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -171.054366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.054366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.054366 (E_RNA) where: Base-Base interactions energy: -54.611 where: short stacking energy: -42.704 Base-Backbone interact. energy: -1.032 local terms energy: -115.411239 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -175.069362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.069362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.069362 (E_RNA) where: Base-Base interactions energy: -70.524 where: short stacking energy: -56.680 Base-Backbone interact. energy: 0.971 local terms energy: -105.515601 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -657.006065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.006065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.006065 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -207.204 Base-Backbone interact. energy: -0.572 local terms energy: -231.062552 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -67.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -594.258756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258756 (E_RNA) where: Base-Base interactions energy: -380.135 where: short stacking energy: -168.717 Base-Backbone interact. energy: -2.454 local terms energy: -211.669248 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -576.650247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.650247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650247 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.244 local terms energy: -193.963780 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -547.535328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.535328 (E_RNA) where: Base-Base interactions energy: -348.505 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.412 local terms energy: -198.617707 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -421.252129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.252129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.252129 (E_RNA) where: Base-Base interactions energy: -232.768 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.128 local terms energy: -188.355956 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -44.249 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -423.819712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.819712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.819712 (E_RNA) where: Base-Base interactions energy: -251.305 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.314 local terms energy: -172.200698 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -258.685626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.685626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.685626 (E_RNA) where: Base-Base interactions energy: -108.842 where: short stacking energy: -68.849 Base-Backbone interact. energy: -0.369 local terms energy: -149.474514 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -183.286571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.286571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.286571 (E_RNA) where: Base-Base interactions energy: -73.917 where: short stacking energy: -70.278 Base-Backbone interact. energy: 0.376 local terms energy: -109.745415 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -179.439332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.439332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.439332 (E_RNA) where: Base-Base interactions energy: -59.468 where: short stacking energy: -39.572 Base-Backbone interact. energy: 2.083 local terms energy: -122.054206 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: 9.030 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: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -165.644021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.644021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.644021 (E_RNA) where: Base-Base interactions energy: -59.638 where: short stacking energy: -48.875 Base-Backbone interact. energy: 5.499 local terms energy: -111.504590 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: 7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -634.688929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.688929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.688929 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -197.234 Base-Backbone interact. energy: -0.569 local terms energy: -220.711742 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -599.230127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.230127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.230127 (E_RNA) where: Base-Base interactions energy: -385.485 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.969 local terms energy: -212.776261 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -55.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -570.266082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266082 (E_RNA) where: Base-Base interactions energy: -376.912 where: short stacking energy: -171.711 Base-Backbone interact. energy: 0.563 local terms energy: -193.916654 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -57.135 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -554.705980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705980 (E_RNA) where: Base-Base interactions energy: -343.393 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.287 local terms energy: -211.026284 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -382.004246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.004246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.004246 (E_RNA) where: Base-Base interactions energy: -211.858 where: short stacking energy: -121.986 Base-Backbone interact. energy: -0.927 local terms energy: -169.219572 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -396.981129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.981129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981129 (E_RNA) where: Base-Base interactions energy: -249.140 where: short stacking energy: -93.606 Base-Backbone interact. energy: -0.897 local terms energy: -146.943583 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -204.081139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.081139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.081139 (E_RNA) where: Base-Base interactions energy: -76.380 where: short stacking energy: -73.064 Base-Backbone interact. energy: 0.423 local terms energy: -128.124564 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -210.895649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.895649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.895649 (E_RNA) where: Base-Base interactions energy: -93.941 where: short stacking energy: -53.975 Base-Backbone interact. energy: 2.343 local terms energy: -119.298119 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -188.124329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.124329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.124329 (E_RNA) where: Base-Base interactions energy: -65.487 where: short stacking energy: -59.218 Base-Backbone interact. energy: -1.855 local terms energy: -120.782124 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -166.022694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.022694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.022694 (E_RNA) where: Base-Base interactions energy: -54.963 where: short stacking energy: -32.439 Base-Backbone interact. energy: -0.667 local terms energy: -110.392760 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: 10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -638.725943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.725943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.725943 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -206.113 Base-Backbone interact. energy: -0.195 local terms energy: -221.523396 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -63.880 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -581.002586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.002586 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -174.674 Base-Backbone interact. energy: -1.539 local terms energy: -202.830967 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -54.675 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: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -545.118259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.118259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.118259 (E_RNA) where: Base-Base interactions energy: -349.682 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.390 local terms energy: -195.045952 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.126 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: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -545.409036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.409036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409036 (E_RNA) where: Base-Base interactions energy: -339.774 where: short stacking energy: -166.335 Base-Backbone interact. energy: 0.681 local terms energy: -206.316776 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -398.985031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.985031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.985031 (E_RNA) where: Base-Base interactions energy: -239.061 where: short stacking energy: -115.985 Base-Backbone interact. energy: -1.639 local terms energy: -158.285204 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -437.216364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.216364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.216364 (E_RNA) where: Base-Base interactions energy: -259.834 where: short stacking energy: -127.677 Base-Backbone interact. energy: -0.961 local terms energy: -176.421418 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -225.998318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.998318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.998318 (E_RNA) where: Base-Base interactions energy: -91.063 where: short stacking energy: -89.831 Base-Backbone interact. energy: 1.018 local terms energy: -135.953463 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -194.465229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.465229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.465229 (E_RNA) where: Base-Base interactions energy: -64.851 where: short stacking energy: -55.926 Base-Backbone interact. energy: -0.254 local terms energy: -129.360302 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -194.571857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.571857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.571857 (E_RNA) where: Base-Base interactions energy: -66.176 where: short stacking energy: -55.164 Base-Backbone interact. energy: -0.612 local terms energy: -127.783919 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: 5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -168.331882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.331882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.331882 (E_RNA) where: Base-Base interactions energy: -61.423 where: short stacking energy: -47.556 Base-Backbone interact. energy: 0.438 local terms energy: -107.346976 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -641.480489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.480489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.480489 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -195.942 Base-Backbone interact. energy: -1.269 local terms energy: -228.741612 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -30.291 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -581.865881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.865881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.865881 (E_RNA) where: Base-Base interactions energy: -378.178 where: short stacking energy: -176.280 Base-Backbone interact. energy: -0.425 local terms energy: -203.262672 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -25.038 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: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -562.436472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436472 (E_RNA) where: Base-Base interactions energy: -363.553 where: short stacking energy: -180.595 Base-Backbone interact. energy: -0.003 local terms energy: -198.880451 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -62.681 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: 188 Temperature: 1.050000 Total energy: -552.914597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914597 (E_RNA) where: Base-Base interactions energy: -351.583 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.069 local terms energy: -201.262599 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -47.922 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -402.673937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.673937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.673937 (E_RNA) where: Base-Base interactions energy: -224.469 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.453 local terms energy: -177.751740 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -380.146462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.146462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.146462 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -103.629 Base-Backbone interact. energy: 1.377 local terms energy: -141.530673 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -219.423696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.423696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.423696 (E_RNA) where: Base-Base interactions energy: -96.376 where: short stacking energy: -76.267 Base-Backbone interact. energy: -0.732 local terms energy: -122.315618 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -1.913 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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -193.488720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.488720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.488720 (E_RNA) where: Base-Base interactions energy: -70.733 where: short stacking energy: -53.037 Base-Backbone interact. energy: -0.551 local terms energy: -122.205195 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: 2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -175.003410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.003410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.003410 (E_RNA) where: Base-Base interactions energy: -65.530 where: short stacking energy: -64.014 Base-Backbone interact. energy: -0.324 local terms energy: -109.149787 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: 3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -163.319203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.319203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.319203 (E_RNA) where: Base-Base interactions energy: -42.410 where: short stacking energy: -33.951 Base-Backbone interact. energy: -1.799 local terms energy: -119.110279 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -642.397562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.397562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.397562 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -201.443 Base-Backbone interact. energy: -0.640 local terms energy: -225.538598 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -66.440 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -579.074862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074862 (E_RNA) where: Base-Base interactions energy: -368.306 where: short stacking energy: -171.092 Base-Backbone interact. energy: -1.431 local terms energy: -209.338427 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -564.869500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869500 (E_RNA) where: Base-Base interactions energy: -347.450 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.020 local terms energy: -217.399981 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -58.880 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: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -546.411244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.411244 (E_RNA) where: Base-Base interactions energy: -341.372 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.959 local terms energy: -204.080031 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -413.464614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.464614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.464614 (E_RNA) where: Base-Base interactions energy: -254.164 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.707 local terms energy: -158.593371 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -391.744837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.744837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.744837 (E_RNA) where: Base-Base interactions energy: -222.929 where: short stacking energy: -98.451 Base-Backbone interact. energy: -0.474 local terms energy: -168.341351 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -23.675 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: 189 Temperature: 1.200000 Total energy: -223.150095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.150095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.150095 (E_RNA) where: Base-Base interactions energy: -92.767 where: short stacking energy: -57.793 Base-Backbone interact. energy: -0.218 local terms energy: -130.165525 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -191.328304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.328304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.328304 (E_RNA) where: Base-Base interactions energy: -63.372 where: short stacking energy: -47.140 Base-Backbone interact. energy: 0.732 local terms energy: -128.689190 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: 4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -190.680258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.680258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.680258 (E_RNA) where: Base-Base interactions energy: -60.281 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.164 local terms energy: -130.235138 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -185.108806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.108806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.108806 (E_RNA) where: Base-Base interactions energy: -87.878 where: short stacking energy: -38.217 Base-Backbone interact. energy: -0.519 local terms energy: -96.712444 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -640.447654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.447654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.447654 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -190.053 Base-Backbone interact. energy: -0.137 local terms energy: -230.963003 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -597.559076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559076 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -184.468 Base-Backbone interact. energy: 0.342 local terms energy: -202.488205 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -556.839842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839842 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -171.986 Base-Backbone interact. energy: 0.932 local terms energy: -196.093068 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -57.186 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: 190 Temperature: 1.050000 Total energy: -538.060569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.060569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.060569 (E_RNA) where: Base-Base interactions energy: -356.311 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.786 local terms energy: -180.963525 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -416.777004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.777004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.777004 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -142.425 Base-Backbone interact. energy: 0.218 local terms energy: -165.262475 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -350.700221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.700221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.700221 (E_RNA) where: Base-Base interactions energy: -200.123 where: short stacking energy: -116.621 Base-Backbone interact. energy: 3.011 local terms energy: -153.587525 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -221.042510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.042510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.042510 (E_RNA) where: Base-Base interactions energy: -85.297 where: short stacking energy: -68.180 Base-Backbone interact. energy: 1.883 local terms energy: -137.628295 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: 1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -190.334733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.334733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.334733 (E_RNA) where: Base-Base interactions energy: -66.426 where: short stacking energy: -51.333 Base-Backbone interact. energy: 1.633 local terms energy: -125.542338 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -199.634818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.634818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.634818 (E_RNA) where: Base-Base interactions energy: -64.512 where: short stacking energy: -63.840 Base-Backbone interact. energy: -0.419 local terms energy: -134.704128 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -182.003734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.003734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.003734 (E_RNA) where: Base-Base interactions energy: -58.493 where: short stacking energy: -50.851 Base-Backbone interact. energy: -0.594 local terms energy: -122.917370 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -653.637822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.637822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.637822 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -199.998 Base-Backbone interact. energy: -0.127 local terms energy: -234.604695 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -608.079812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.079812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.079812 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -179.242 Base-Backbone interact. energy: -0.690 local terms energy: -214.676086 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -60.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -563.169999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.169999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.169999 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -178.108 Base-Backbone interact. energy: -0.304 local terms energy: -203.401962 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -57.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -539.550325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.550325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.550325 (E_RNA) where: Base-Base interactions energy: -345.462 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.132 local terms energy: -193.956105 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -387.078924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.078924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.078924 (E_RNA) where: Base-Base interactions energy: -215.403 where: short stacking energy: -96.299 Base-Backbone interact. energy: -0.300 local terms energy: -171.376151 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -382.337620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.337620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.337620 (E_RNA) where: Base-Base interactions energy: -208.223 where: short stacking energy: -112.363 Base-Backbone interact. energy: -2.024 local terms energy: -172.090607 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -217.477646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.477646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.477646 (E_RNA) where: Base-Base interactions energy: -87.563 where: short stacking energy: -68.619 Base-Backbone interact. energy: 0.167 local terms energy: -130.082027 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -204.100123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.100123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.100123 (E_RNA) where: Base-Base interactions energy: -92.217 where: short stacking energy: -56.905 Base-Backbone interact. energy: 2.050 local terms energy: -113.933010 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -184.009336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.009336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.009336 (E_RNA) where: Base-Base interactions energy: -62.322 where: short stacking energy: -40.002 Base-Backbone interact. energy: 1.691 local terms energy: -123.377662 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -159.762089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.762089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.762089 (E_RNA) where: Base-Base interactions energy: -60.350 where: short stacking energy: -53.922 Base-Backbone interact. energy: 6.575 local terms energy: -105.986678 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: 2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -644.278587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.278587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.278587 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -197.498 Base-Backbone interact. energy: 0.315 local terms energy: -226.120253 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -63.740 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -600.260710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.260710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.260710 (E_RNA) where: Base-Base interactions energy: -397.029 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.483 local terms energy: -202.748683 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -579.323756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.323756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323756 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -186.566 Base-Backbone interact. energy: 1.249 local terms energy: -199.305808 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -544.194539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.194539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194539 (E_RNA) where: Base-Base interactions energy: -350.476 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.644 local terms energy: -193.074599 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -414.750926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.750926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.750926 (E_RNA) where: Base-Base interactions energy: -248.503 where: short stacking energy: -110.802 Base-Backbone interact. energy: 1.256 local terms energy: -167.503713 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -329.640614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.640614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.640614 (E_RNA) where: Base-Base interactions energy: -176.145 where: short stacking energy: -97.914 Base-Backbone interact. energy: -0.497 local terms energy: -152.998727 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -258.013657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.013657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.013657 (E_RNA) where: Base-Base interactions energy: -120.845 where: short stacking energy: -55.558 Base-Backbone interact. energy: -0.440 local terms energy: -136.728618 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -185.163548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.163548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.163548 (E_RNA) where: Base-Base interactions energy: -66.997 where: short stacking energy: -58.604 Base-Backbone interact. energy: -0.734 local terms energy: -117.432951 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: 3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -179.914468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.914468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.914468 (E_RNA) where: Base-Base interactions energy: -56.779 where: short stacking energy: -57.099 Base-Backbone interact. energy: -0.255 local terms energy: -122.881191 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -175.850382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.850382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.850382 (E_RNA) where: Base-Base interactions energy: -47.783 where: short stacking energy: -35.891 Base-Backbone interact. energy: -0.540 local terms energy: -127.526629 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -659.571640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.571640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.571640 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -209.311 Base-Backbone interact. energy: -0.497 local terms energy: -239.134488 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -69.625 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: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -587.536999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.536999 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -181.118 Base-Backbone interact. energy: 1.291 local terms energy: -212.141879 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -23.455 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: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -590.461656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461656 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -168.025 Base-Backbone interact. energy: 0.156 local terms energy: -201.562748 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -567.032437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.032437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032437 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.216 local terms energy: -190.977467 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -388.229163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.229163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.229163 (E_RNA) where: Base-Base interactions energy: -215.317 where: short stacking energy: -100.622 Base-Backbone interact. energy: 0.485 local terms energy: -173.396811 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -233.288698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.288698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.288698 (E_RNA) where: Base-Base interactions energy: -80.824 where: short stacking energy: -66.372 Base-Backbone interact. energy: 0.446 local terms energy: -152.910339 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -241.422800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.422800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.422800 (E_RNA) where: Base-Base interactions energy: -95.975 where: short stacking energy: -47.384 Base-Backbone interact. energy: -1.634 local terms energy: -143.813066 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -191.754688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.754688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.754688 (E_RNA) where: Base-Base interactions energy: -66.476 where: short stacking energy: -61.949 Base-Backbone interact. energy: 3.012 local terms energy: -128.290742 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -175.359309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.359309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.359309 (E_RNA) where: Base-Base interactions energy: -62.615 where: short stacking energy: -50.848 Base-Backbone interact. energy: -1.131 local terms energy: -111.613066 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: 5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -192.452415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.452415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.452415 (E_RNA) where: Base-Base interactions energy: -64.503 where: short stacking energy: -43.201 Base-Backbone interact. energy: 1.390 local terms energy: -129.339772 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: 2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -639.453107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.453107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.453107 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -197.256 Base-Backbone interact. energy: -0.005 local terms energy: -212.014620 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.452924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.452924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.452924 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -186.552 Base-Backbone interact. energy: 0.270 local terms energy: -218.803554 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -563.767476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.767476 (E_RNA) where: Base-Base interactions energy: -369.732 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.734 local terms energy: -193.301857 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -54.357 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: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -538.328979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.328979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.328979 (E_RNA) where: Base-Base interactions energy: -347.095 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.618 local terms energy: -190.615361 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -24.151 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -374.238910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.238910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.238910 (E_RNA) where: Base-Base interactions energy: -202.818 where: short stacking energy: -113.147 Base-Backbone interact. energy: -1.408 local terms energy: -170.012928 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -223.429552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.429552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.429552 (E_RNA) where: Base-Base interactions energy: -100.542 where: short stacking energy: -71.956 Base-Backbone interact. energy: 1.422 local terms energy: -124.309366 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -211.497399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.497399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.497399 (E_RNA) where: Base-Base interactions energy: -65.518 where: short stacking energy: -60.491 Base-Backbone interact. energy: 1.209 local terms energy: -147.188421 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -187.696156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.696156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.696156 (E_RNA) where: Base-Base interactions energy: -70.328 where: short stacking energy: -63.980 Base-Backbone interact. energy: -0.870 local terms energy: -116.497724 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -187.664921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.664921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.664921 (E_RNA) where: Base-Base interactions energy: -70.815 where: short stacking energy: -38.184 Base-Backbone interact. energy: 1.175 local terms energy: -118.024077 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -173.222231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.222231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.222231 (E_RNA) where: Base-Base interactions energy: -59.923 where: short stacking energy: -38.929 Base-Backbone interact. energy: -0.884 local terms energy: -112.414677 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -646.049853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.049853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.049853 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -199.704 Base-Backbone interact. energy: -0.124 local terms energy: -220.662886 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -67.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -578.619684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.619684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619684 (E_RNA) where: Base-Base interactions energy: -377.477 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.435 local terms energy: -200.707077 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -569.495901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.495901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495901 (E_RNA) where: Base-Base interactions energy: -368.841 where: short stacking energy: -183.933 Base-Backbone interact. energy: -0.069 local terms energy: -200.586554 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -59.741 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -535.902946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.902946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.902946 (E_RNA) where: Base-Base interactions energy: -338.044 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.721 local terms energy: -197.138597 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -53.685 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -408.007092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.007092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.007092 (E_RNA) where: Base-Base interactions energy: -222.808 where: short stacking energy: -99.796 Base-Backbone interact. energy: -1.197 local terms energy: -184.002623 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -243.671424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.671424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.671424 (E_RNA) where: Base-Base interactions energy: -93.868 where: short stacking energy: -86.804 Base-Backbone interact. energy: 0.178 local terms energy: -149.981469 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -236.489303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.489303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.489303 (E_RNA) where: Base-Base interactions energy: -87.499 where: short stacking energy: -70.089 Base-Backbone interact. energy: 2.056 local terms energy: -151.046625 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -181.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.065028 (E_RNA) where: Base-Base interactions energy: -56.213 where: short stacking energy: -41.178 Base-Backbone interact. energy: -0.325 local terms energy: -124.526699 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -177.943187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.943187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.943187 (E_RNA) where: Base-Base interactions energy: -49.353 where: short stacking energy: -39.300 Base-Backbone interact. energy: -0.984 local terms energy: -127.606164 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -168.572301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.572301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.572301 (E_RNA) where: Base-Base interactions energy: -59.507 where: short stacking energy: -28.736 Base-Backbone interact. energy: 1.553 local terms energy: -110.617964 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: 8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -650.242051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.242051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.242051 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -194.989 Base-Backbone interact. energy: -1.014 local terms energy: -235.184838 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -66.610 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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -577.067935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067935 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -145.078 Base-Backbone interact. energy: -0.349 local terms energy: -190.507063 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -37.485 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -580.362356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.362356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.362356 (E_RNA) where: Base-Base interactions energy: -363.953 where: short stacking energy: -166.160 Base-Backbone interact. energy: -1.768 local terms energy: -214.641222 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -53.833 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: 196 Temperature: 1.050000 Total energy: -551.175009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175009 (E_RNA) where: Base-Base interactions energy: -352.704 where: short stacking energy: -177.197 Base-Backbone interact. energy: 1.203 local terms energy: -199.673241 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -55.268 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -353.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.949988 (E_RNA) where: Base-Base interactions energy: -207.266 where: short stacking energy: -103.705 Base-Backbone interact. energy: -0.027 local terms energy: -146.657540 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -212.579161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.579161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.579161 (E_RNA) where: Base-Base interactions energy: -79.604 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.657 local terms energy: -132.317456 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -201.112459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.112459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.112459 (E_RNA) where: Base-Base interactions energy: -79.908 where: short stacking energy: -68.042 Base-Backbone interact. energy: -0.153 local terms energy: -121.051502 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -4.035 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -197.205622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.205622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.205622 (E_RNA) where: Base-Base interactions energy: -60.870 where: short stacking energy: -49.810 Base-Backbone interact. energy: 2.123 local terms energy: -138.458361 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -4.235 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -198.589924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.589924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.589924 (E_RNA) where: Base-Base interactions energy: -73.379 where: short stacking energy: -48.089 Base-Backbone interact. energy: 1.230 local terms energy: -126.441080 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: 7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -167.533464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.533464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.533464 (E_RNA) where: Base-Base interactions energy: -57.843 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.901 local terms energy: -108.789296 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -640.783441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.783441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.783441 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -197.121 Base-Backbone interact. energy: -0.339 local terms energy: -228.957532 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -581.789303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.789303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789303 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -173.875 Base-Backbone interact. energy: 1.546 local terms energy: -210.549189 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -583.472159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.472159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.472159 (E_RNA) where: Base-Base interactions energy: -373.580 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.294 local terms energy: -209.597986 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -555.787006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.787006 (E_RNA) where: Base-Base interactions energy: -353.955 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.047 local terms energy: -201.785792 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -382.059174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.059174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.059174 (E_RNA) where: Base-Base interactions energy: -214.276 where: short stacking energy: -104.181 Base-Backbone interact. energy: -2.236 local terms energy: -165.546767 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -269.551197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.551197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.551197 (E_RNA) where: Base-Base interactions energy: -128.267 where: short stacking energy: -82.208 Base-Backbone interact. energy: -0.014 local terms energy: -141.270422 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -203.496496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.496496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.496496 (E_RNA) where: Base-Base interactions energy: -79.921 where: short stacking energy: -49.598 Base-Backbone interact. energy: 0.010 local terms energy: -123.584791 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: 4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -223.949200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.949200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.949200 (E_RNA) where: Base-Base interactions energy: -94.479 where: short stacking energy: -59.116 Base-Backbone interact. energy: 3.550 local terms energy: -133.019986 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -186.255268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.255268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.255268 (E_RNA) where: Base-Base interactions energy: -61.504 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.739 local terms energy: -124.012621 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -166.053843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.053843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.053843 (E_RNA) where: Base-Base interactions energy: -61.075 where: short stacking energy: -56.002 Base-Backbone interact. energy: 0.222 local terms energy: -105.199898 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -0.209 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: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -660.458291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.458291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.458291 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -204.839 Base-Backbone interact. energy: -0.148 local terms energy: -226.098825 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -578.569371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569371 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -159.290 Base-Backbone interact. energy: 0.271 local terms energy: -190.657112 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -576.932413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932413 (E_RNA) where: Base-Base interactions energy: -361.974 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.066 local terms energy: -214.892725 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -60.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -554.791018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.791018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.791018 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -141.206 Base-Backbone interact. energy: 0.210 local terms energy: -193.012883 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -362.484280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.484280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.484280 (E_RNA) where: Base-Base interactions energy: -191.664 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.515 local terms energy: -170.305776 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -20.064 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -260.503257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.503257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.503257 (E_RNA) where: Base-Base interactions energy: -124.402 where: short stacking energy: -92.965 Base-Backbone interact. energy: -0.567 local terms energy: -135.534421 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -249.475481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.475481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.475481 (E_RNA) where: Base-Base interactions energy: -115.378 where: short stacking energy: -63.377 Base-Backbone interact. energy: -1.016 local terms energy: -133.081456 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -3.095 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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -204.397851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.397851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.397851 (E_RNA) where: Base-Base interactions energy: -81.268 where: short stacking energy: -51.063 Base-Backbone interact. energy: -1.447 local terms energy: -121.682706 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: 1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -192.666299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.666299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.666299 (E_RNA) where: Base-Base interactions energy: -73.928 where: short stacking energy: -65.012 Base-Backbone interact. energy: -0.954 local terms energy: -117.784407 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -183.731589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.731589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.731589 (E_RNA) where: Base-Base interactions energy: -63.653 where: short stacking energy: -43.262 Base-Backbone interact. energy: -1.241 local terms energy: -118.836973 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: 3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -650.379471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.379471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.379471 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -202.849 Base-Backbone interact. energy: -0.010 local terms energy: -222.935402 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -67.738 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -582.162006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162006 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -179.610 Base-Backbone interact. energy: 0.009 local terms energy: -214.257181 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -577.996605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996605 (E_RNA) where: Base-Base interactions energy: -370.744 where: short stacking energy: -178.232 Base-Backbone interact. energy: -0.298 local terms energy: -206.954246 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -521.682857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.682857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.682857 (E_RNA) where: Base-Base interactions energy: -327.487 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.992 local terms energy: -193.203138 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -34.669 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -377.643670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.643670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.643670 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -81.609 Base-Backbone interact. energy: -1.502 local terms energy: -151.901604 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -248.363961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.363961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.363961 (E_RNA) where: Base-Base interactions energy: -107.826 where: short stacking energy: -86.539 Base-Backbone interact. energy: -0.387 local terms energy: -140.151097 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -13.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -200.301762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.301762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.301762 (E_RNA) where: Base-Base interactions energy: -75.086 where: short stacking energy: -37.214 Base-Backbone interact. energy: -1.280 local terms energy: -123.935923 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: 6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -186.733710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.733710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.733710 (E_RNA) where: Base-Base interactions energy: -70.566 where: short stacking energy: -49.363 Base-Backbone interact. energy: 0.866 local terms energy: -117.033496 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: 1.173 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -190.034096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.034096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.034096 (E_RNA) where: Base-Base interactions energy: -72.057 where: short stacking energy: -57.692 Base-Backbone interact. energy: 1.440 local terms energy: -119.416741 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -164.042247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.042247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.042247 (E_RNA) where: Base-Base interactions energy: -60.676 where: short stacking energy: -41.201 Base-Backbone interact. energy: 1.583 local terms energy: -104.948949 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -650.756115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.756115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.756115 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -197.776 Base-Backbone interact. energy: -0.154 local terms energy: -222.225127 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -69.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -595.187544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.187544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187544 (E_RNA) where: Base-Base interactions energy: -368.249 where: short stacking energy: -188.008 Base-Backbone interact. energy: -1.070 local terms energy: -225.868268 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -63.420 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -579.367139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.367139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.367139 (E_RNA) where: Base-Base interactions energy: -361.432 where: short stacking energy: -181.879 Base-Backbone interact. energy: -0.398 local terms energy: -217.537437 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -529.262917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.262917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.262917 (E_RNA) where: Base-Base interactions energy: -326.724 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.845 local terms energy: -201.693562 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -401.182564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.182564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.182564 (E_RNA) where: Base-Base interactions energy: -228.252 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.404 local terms energy: -172.526842 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -227.148316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.148316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.148316 (E_RNA) where: Base-Base interactions energy: -91.115 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.404 local terms energy: -135.629032 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -204.416232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.416232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.416232 (E_RNA) where: Base-Base interactions energy: -71.478 where: short stacking energy: -56.668 Base-Backbone interact. energy: -0.575 local terms energy: -132.363129 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -22.860 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -201.123079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.123079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.123079 (E_RNA) where: Base-Base interactions energy: -86.858 where: short stacking energy: -64.936 Base-Backbone interact. energy: -1.835 local terms energy: -112.429819 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -198.263233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.263233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.263233 (E_RNA) where: Base-Base interactions energy: -86.760 where: short stacking energy: -59.187 Base-Backbone interact. energy: 0.693 local terms energy: -112.195854 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -174.658781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.658781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.658781 (E_RNA) where: Base-Base interactions energy: -62.961 where: short stacking energy: -44.436 Base-Backbone interact. energy: 0.368 local terms energy: -112.065749 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: 6.257 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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -642.594321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.594321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.594321 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -197.056 Base-Backbone interact. energy: -0.491 local terms energy: -220.100091 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -62.427 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: 201 Temperature: 0.950000 Total energy: -599.119561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.119561 (E_RNA) where: Base-Base interactions energy: -375.013 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.426 local terms energy: -223.680381 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -64.077 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -558.842912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842912 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -168.739 Base-Backbone interact. energy: -1.352 local terms energy: -190.844539 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -557.045902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045902 (E_RNA) where: Base-Base interactions energy: -357.648 where: short stacking energy: -164.620 Base-Backbone interact. energy: 0.632 local terms energy: -200.030183 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -362.214078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.214078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.214078 (E_RNA) where: Base-Base interactions energy: -212.621 where: short stacking energy: -113.186 Base-Backbone interact. energy: -1.435 local terms energy: -148.157576 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -240.300550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.300550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.300550 (E_RNA) where: Base-Base interactions energy: -98.851 where: short stacking energy: -62.093 Base-Backbone interact. energy: 0.389 local terms energy: -141.839049 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -212.016850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.016850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.016850 (E_RNA) where: Base-Base interactions energy: -78.859 where: short stacking energy: -52.265 Base-Backbone interact. energy: 0.416 local terms energy: -133.573212 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -1.002 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -188.070323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.070323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.070323 (E_RNA) where: Base-Base interactions energy: -54.659 where: short stacking energy: -54.826 Base-Backbone interact. energy: -1.097 local terms energy: -132.314262 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -187.552244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.552244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.552244 (E_RNA) where: Base-Base interactions energy: -62.474 where: short stacking energy: -49.441 Base-Backbone interact. energy: 0.325 local terms energy: -125.403202 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -3.382 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: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -184.208059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.208059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.208059 (E_RNA) where: Base-Base interactions energy: -69.489 where: short stacking energy: -54.334 Base-Backbone interact. energy: 3.649 local terms energy: -118.368051 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: 3.139 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: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -645.370016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.370016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.370016 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -197.855 Base-Backbone interact. energy: -0.183 local terms energy: -219.896145 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -65.368 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: 202 Temperature: 0.950000 Total energy: -604.733180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.733180 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -179.314 Base-Backbone interact. energy: 1.756 local terms energy: -218.649552 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -573.273393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273393 (E_RNA) where: Base-Base interactions energy: -358.528 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.563 local terms energy: -214.182323 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -519.011257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.011257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.011257 (E_RNA) where: Base-Base interactions energy: -348.842 where: short stacking energy: -150.497 Base-Backbone interact. energy: 0.149 local terms energy: -170.317789 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -391.262152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.262152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.262152 (E_RNA) where: Base-Base interactions energy: -217.696 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.567 local terms energy: -172.998870 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -215.858053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.858053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.858053 (E_RNA) where: Base-Base interactions energy: -85.001 where: short stacking energy: -68.168 Base-Backbone interact. energy: -1.301 local terms energy: -129.555962 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -210.118311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.118311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.118311 (E_RNA) where: Base-Base interactions energy: -72.390 where: short stacking energy: -54.235 Base-Backbone interact. energy: -0.245 local terms energy: -137.483462 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -193.765100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.765100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.765100 (E_RNA) where: Base-Base interactions energy: -67.140 where: short stacking energy: -46.764 Base-Backbone interact. energy: -1.009 local terms energy: -125.615769 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.140 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -188.089075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.089075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.089075 (E_RNA) where: Base-Base interactions energy: -74.412 where: short stacking energy: -48.238 Base-Backbone interact. energy: -0.602 local terms energy: -113.075233 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: 5.314 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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -164.868515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.868515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.868515 (E_RNA) where: Base-Base interactions energy: -60.803 where: short stacking energy: -50.636 Base-Backbone interact. energy: -0.691 local terms energy: -103.374077 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: 8.952 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: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -635.056735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.056735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.056735 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -188.557 Base-Backbone interact. energy: -0.967 local terms energy: -210.223173 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -598.429290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429290 (E_RNA) where: Base-Base interactions energy: -379.810 where: short stacking energy: -181.469 Base-Backbone interact. energy: -0.852 local terms energy: -217.768092 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -61.755 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -548.198726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.198726 (E_RNA) where: Base-Base interactions energy: -359.263 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.373 local terms energy: -188.562916 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -530.021570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.021570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.021570 (E_RNA) where: Base-Base interactions energy: -333.564 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.264 local terms energy: -196.193570 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -47.526 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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -405.235267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.235267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.235267 (E_RNA) where: Base-Base interactions energy: -235.728 where: short stacking energy: -128.092 Base-Backbone interact. energy: -1.318 local terms energy: -168.189808 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -223.076056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.076056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.076056 (E_RNA) where: Base-Base interactions energy: -78.701 where: short stacking energy: -71.586 Base-Backbone interact. energy: 0.590 local terms energy: -144.964986 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -200.273288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.273288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.273288 (E_RNA) where: Base-Base interactions energy: -81.939 where: short stacking energy: -50.409 Base-Backbone interact. energy: -1.218 local terms energy: -117.115922 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: 0.459 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -211.188314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.188314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.188314 (E_RNA) where: Base-Base interactions energy: -81.593 where: short stacking energy: -52.410 Base-Backbone interact. energy: -0.762 local terms energy: -128.833563 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -186.425283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.425283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.425283 (E_RNA) where: Base-Base interactions energy: -58.044 where: short stacking energy: -49.239 Base-Backbone interact. energy: 0.437 local terms energy: -128.818138 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -168.331172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.331172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.331172 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -36.443 Base-Backbone interact. energy: 0.572 local terms energy: -102.472624 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: 15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -647.547982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.547982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.547982 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -193.264 Base-Backbone interact. energy: -0.267 local terms energy: -234.601974 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -64.762 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -609.619297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.619297 (E_RNA) where: Base-Base interactions energy: -400.150 where: short stacking energy: -183.623 Base-Backbone interact. energy: 0.453 local terms energy: -209.922460 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -545.850936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.850936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850936 (E_RNA) where: Base-Base interactions energy: -351.380 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.061 local terms energy: -194.409014 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -52.939 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: 204 Temperature: 1.050000 Total energy: -540.513474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.513474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513474 (E_RNA) where: Base-Base interactions energy: -336.099 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.317 local terms energy: -204.097338 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -368.166441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.166441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.166441 (E_RNA) where: Base-Base interactions energy: -204.500 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.291 local terms energy: -163.374795 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -28.760 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -238.994886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.994886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.994886 (E_RNA) where: Base-Base interactions energy: -87.244 where: short stacking energy: -60.644 Base-Backbone interact. energy: -0.685 local terms energy: -151.066596 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -243.476308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.476308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.476308 (E_RNA) where: Base-Base interactions energy: -98.418 where: short stacking energy: -63.860 Base-Backbone interact. energy: -1.493 local terms energy: -143.565233 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -188.336825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.336825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.336825 (E_RNA) where: Base-Base interactions energy: -57.151 where: short stacking energy: -43.579 Base-Backbone interact. energy: -1.052 local terms energy: -130.133598 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: 4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -183.366790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.366790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.366790 (E_RNA) where: Base-Base interactions energy: -64.707 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.926 local terms energy: -117.734145 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: 3.174 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: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -217.523485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.523485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.523485 (E_RNA) where: Base-Base interactions energy: -86.352 where: short stacking energy: -64.121 Base-Backbone interact. energy: -0.523 local terms energy: -130.648684 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -653.365465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.365465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.365465 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -197.928 Base-Backbone interact. energy: -0.254 local terms energy: -241.156254 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -63.326 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -609.951764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.951764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951764 (E_RNA) where: Base-Base interactions energy: -393.599 where: short stacking energy: -193.908 Base-Backbone interact. energy: -0.096 local terms energy: -216.257522 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -63.146 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: 205 Temperature: 1.000000 Total energy: -566.441740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.441740 (E_RNA) where: Base-Base interactions energy: -357.608 where: short stacking energy: -154.803 Base-Backbone interact. energy: 1.278 local terms energy: -210.111834 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -554.807462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.807462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.807462 (E_RNA) where: Base-Base interactions energy: -352.368 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.580 local terms energy: -201.859775 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -51.211 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -357.549697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.549697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.549697 (E_RNA) where: Base-Base interactions energy: -192.638 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.747 local terms energy: -164.164895 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -260.618177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.618177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.618177 (E_RNA) where: Base-Base interactions energy: -132.690 where: short stacking energy: -82.357 Base-Backbone interact. energy: -0.603 local terms energy: -127.324258 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -229.897516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.897516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.897516 (E_RNA) where: Base-Base interactions energy: -84.701 where: short stacking energy: -65.493 Base-Backbone interact. energy: -1.215 local terms energy: -143.981959 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -195.688387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.688387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.688387 (E_RNA) where: Base-Base interactions energy: -82.842 where: short stacking energy: -55.616 Base-Backbone interact. energy: -0.686 local terms energy: -112.160275 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: 3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -185.321895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.321895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.321895 (E_RNA) where: Base-Base interactions energy: -59.499 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.321 local terms energy: -125.501968 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -174.312917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.312917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.312917 (E_RNA) where: Base-Base interactions energy: -65.528 where: short stacking energy: -54.263 Base-Backbone interact. energy: 0.513 local terms energy: -109.298140 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: 7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -645.266527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.266527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.266527 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -199.506 Base-Backbone interact. energy: -0.759 local terms energy: -216.094029 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -64.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -567.993403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.993403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.993403 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.962 local terms energy: -211.060575 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -581.877129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877129 (E_RNA) where: Base-Base interactions energy: -369.303 where: short stacking energy: -182.654 Base-Backbone interact. energy: -0.960 local terms energy: -211.613636 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -58.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -517.830075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.830075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.830075 (E_RNA) where: Base-Base interactions energy: -320.402 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.143 local terms energy: -197.285242 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -385.805967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.805967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.805967 (E_RNA) where: Base-Base interactions energy: -221.887 where: short stacking energy: -107.828 Base-Backbone interact. energy: 2.270 local terms energy: -166.189030 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -29.638 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: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -238.204242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.204242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.204242 (E_RNA) where: Base-Base interactions energy: -90.606 where: short stacking energy: -72.166 Base-Backbone interact. energy: -0.930 local terms energy: -146.667717 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -215.765544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.765544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.765544 (E_RNA) where: Base-Base interactions energy: -80.164 where: short stacking energy: -58.241 Base-Backbone interact. energy: -2.875 local terms energy: -132.726290 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -208.054319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.054319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.054319 (E_RNA) where: Base-Base interactions energy: -77.588 where: short stacking energy: -44.589 Base-Backbone interact. energy: -0.401 local terms energy: -130.065087 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -184.384129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.384129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.384129 (E_RNA) where: Base-Base interactions energy: -56.956 where: short stacking energy: -30.766 Base-Backbone interact. energy: 0.433 local terms energy: -127.861502 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -162.952089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.952089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.952089 (E_RNA) where: Base-Base interactions energy: -49.375 where: short stacking energy: -34.677 Base-Backbone interact. energy: 1.084 local terms energy: -114.661048 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: 7.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -656.556755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.556755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.556755 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -203.984 Base-Backbone interact. energy: -0.714 local terms energy: -221.065439 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -70.310 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -585.529197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529197 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -178.529 Base-Backbone interact. energy: -0.294 local terms energy: -217.527721 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -568.143576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.143576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143576 (E_RNA) where: Base-Base interactions energy: -360.746 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.391 local terms energy: -207.006760 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -544.412545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.412545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.412545 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -140.953 Base-Backbone interact. energy: 0.945 local terms energy: -202.064273 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -361.289283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.289283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289283 (E_RNA) where: Base-Base interactions energy: -208.616 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.597 local terms energy: -152.076329 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -14.802 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -222.877898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.877898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.877898 (E_RNA) where: Base-Base interactions energy: -77.751 where: short stacking energy: -65.541 Base-Backbone interact. energy: 0.061 local terms energy: -145.188097 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -219.366507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.366507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.366507 (E_RNA) where: Base-Base interactions energy: -76.226 where: short stacking energy: -73.567 Base-Backbone interact. energy: -0.008 local terms energy: -143.132786 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -7.394 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -239.585979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.585979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.585979 (E_RNA) where: Base-Base interactions energy: -110.903 where: short stacking energy: -58.368 Base-Backbone interact. energy: 1.475 local terms energy: -130.158703 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -179.621170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.621170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.621170 (E_RNA) where: Base-Base interactions energy: -75.716 where: short stacking energy: -54.186 Base-Backbone interact. energy: 1.687 local terms energy: -105.592376 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: 2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -174.636657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.636657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.636657 (E_RNA) where: Base-Base interactions energy: -59.386 where: short stacking energy: -45.087 Base-Backbone interact. energy: -0.558 local terms energy: -114.692811 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -653.767515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.767515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.767515 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -197.905 Base-Backbone interact. energy: -0.394 local terms energy: -214.346036 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -66.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -584.383548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.383548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383548 (E_RNA) where: Base-Base interactions energy: -369.289 where: short stacking energy: -178.101 Base-Backbone interact. energy: -0.022 local terms energy: -215.072410 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -65.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -549.940221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940221 (E_RNA) where: Base-Base interactions energy: -346.674 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.084 local terms energy: -203.182216 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -547.945345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945345 (E_RNA) where: Base-Base interactions energy: -340.637 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.865 local terms energy: -206.442888 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -374.210158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.210158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.210158 (E_RNA) where: Base-Base interactions energy: -200.194 where: short stacking energy: -98.773 Base-Backbone interact. energy: -1.338 local terms energy: -172.677714 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -247.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.953622 (E_RNA) where: Base-Base interactions energy: -108.141 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.731 local terms energy: -139.081479 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -200.756343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.756343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.756343 (E_RNA) where: Base-Base interactions energy: -70.410 where: short stacking energy: -57.054 Base-Backbone interact. energy: -0.322 local terms energy: -130.024759 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: 2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -207.944312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.944312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.944312 (E_RNA) where: Base-Base interactions energy: -72.453 where: short stacking energy: -64.694 Base-Backbone interact. energy: 3.051 local terms energy: -138.542479 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -181.157944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.157944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.157944 (E_RNA) where: Base-Base interactions energy: -67.149 where: short stacking energy: -43.499 Base-Backbone interact. energy: 0.870 local terms energy: -114.878471 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: 3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -171.560064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.560064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.560064 (E_RNA) where: Base-Base interactions energy: -58.888 where: short stacking energy: -31.292 Base-Backbone interact. energy: -1.616 local terms energy: -111.055995 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: 7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -643.669151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.669151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.669151 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -194.934 Base-Backbone interact. energy: -0.104 local terms energy: -220.846878 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -62.875 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -584.059614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059614 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.628 local terms energy: -211.436234 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -549.563844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563844 (E_RNA) where: Base-Base interactions energy: -334.271 where: short stacking energy: -158.777 Base-Backbone interact. energy: 0.646 local terms energy: -215.938732 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -55.166 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -517.312007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.312007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.312007 (E_RNA) where: Base-Base interactions energy: -338.718 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.858 local terms energy: -177.735292 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -41.448 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -400.482384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.482384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.482384 (E_RNA) where: Base-Base interactions energy: -232.535 where: short stacking energy: -114.025 Base-Backbone interact. energy: -1.116 local terms energy: -166.832239 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -223.094533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.094533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.094533 (E_RNA) where: Base-Base interactions energy: -95.074 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.119 local terms energy: -127.901242 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -221.895165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.895165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.895165 (E_RNA) where: Base-Base interactions energy: -90.287 where: short stacking energy: -63.837 Base-Backbone interact. energy: -0.931 local terms energy: -130.677938 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -17.920 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: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -213.306209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.306209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.306209 (E_RNA) where: Base-Base interactions energy: -74.615 where: short stacking energy: -73.114 Base-Backbone interact. energy: 3.401 local terms energy: -142.091891 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -4.438 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -185.024260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.024260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.024260 (E_RNA) where: Base-Base interactions energy: -57.279 where: short stacking energy: -52.096 Base-Backbone interact. energy: -0.113 local terms energy: -127.631617 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.563 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -165.458696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.458696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.458696 (E_RNA) where: Base-Base interactions energy: -46.174 where: short stacking energy: -39.230 Base-Backbone interact. energy: -0.491 local terms energy: -118.793106 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -649.836276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.836276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.836276 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -199.662 Base-Backbone interact. energy: -0.077 local terms energy: -221.561274 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -578.313848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.313848 (E_RNA) where: Base-Base interactions energy: -361.314 where: short stacking energy: -168.500 Base-Backbone interact. energy: -1.248 local terms energy: -215.752248 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -543.710012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.710012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710012 (E_RNA) where: Base-Base interactions energy: -365.385 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.315 local terms energy: -178.009425 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -47.852 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -524.130893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.130893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.130893 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.225 local terms energy: -185.933790 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -412.924867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.924867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.924867 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.697 local terms energy: -167.019639 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -238.410028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.410028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.410028 (E_RNA) where: Base-Base interactions energy: -89.161 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.105 local terms energy: -149.144463 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -205.002793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.002793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.002793 (E_RNA) where: Base-Base interactions energy: -71.560 where: short stacking energy: -46.958 Base-Backbone interact. energy: -1.528 local terms energy: -131.915651 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -198.053424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.053424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.053424 (E_RNA) where: Base-Base interactions energy: -66.065 where: short stacking energy: -65.991 Base-Backbone interact. energy: -0.565 local terms energy: -131.424007 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -180.964672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.964672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.964672 (E_RNA) where: Base-Base interactions energy: -62.929 where: short stacking energy: -62.287 Base-Backbone interact. energy: 0.595 local terms energy: -118.630820 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -179.536469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.536469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.536469 (E_RNA) where: Base-Base interactions energy: -72.037 where: short stacking energy: -60.123 Base-Backbone interact. energy: 1.614 local terms energy: -109.113704 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -665.276148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.276148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.276148 (E_RNA) where: Base-Base interactions energy: -444.814 where: short stacking energy: -212.948 Base-Backbone interact. energy: -0.247 local terms energy: -220.215359 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -596.220993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.220993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220993 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -177.411 Base-Backbone interact. energy: -0.038 local terms energy: -210.740140 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -58.592 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -561.256913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.256913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.256913 (E_RNA) where: Base-Base interactions energy: -362.660 where: short stacking energy: -157.804 Base-Backbone interact. energy: 2.249 local terms energy: -200.845680 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -46.955 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: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -518.692122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.692122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.692122 (E_RNA) where: Base-Base interactions energy: -335.819 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.655 local terms energy: -182.218468 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -398.137078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.137078 (E_RNA) where: Base-Base interactions energy: -228.516 where: short stacking energy: -107.643 Base-Backbone interact. energy: -0.223 local terms energy: -169.398405 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -292.971710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.971710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.971710 (E_RNA) where: Base-Base interactions energy: -142.612 where: short stacking energy: -88.896 Base-Backbone interact. energy: -1.057 local terms energy: -149.303070 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -221.117457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.117457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.117457 (E_RNA) where: Base-Base interactions energy: -93.051 where: short stacking energy: -65.292 Base-Backbone interact. energy: -1.286 local terms energy: -126.780849 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -188.673563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.673563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.673563 (E_RNA) where: Base-Base interactions energy: -60.886 where: short stacking energy: -42.391 Base-Backbone interact. energy: 1.130 local terms energy: -128.917433 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: 3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -181.169123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.169123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.169123 (E_RNA) where: Base-Base interactions energy: -56.266 where: short stacking energy: -39.652 Base-Backbone interact. energy: -2.350 local terms energy: -122.553942 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -10.471 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -168.438655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.438655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.438655 (E_RNA) where: Base-Base interactions energy: -45.353 where: short stacking energy: -37.507 Base-Backbone interact. energy: -3.744 local terms energy: -119.341676 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: 11.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -653.472678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.472678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.472678 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -206.740 Base-Backbone interact. energy: 0.715 local terms energy: -224.498112 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -64.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -580.701867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.701867 (E_RNA) where: Base-Base interactions energy: -387.151 where: short stacking energy: -176.449 Base-Backbone interact. energy: 6.871 local terms energy: -200.421873 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -549.157729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.157729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.157729 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -175.627 Base-Backbone interact. energy: -0.934 local terms energy: -191.952491 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -56.489 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: 212 Temperature: 1.050000 Total energy: -538.668656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.668656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668656 (E_RNA) where: Base-Base interactions energy: -351.959 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.427 local terms energy: -186.282698 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -420.808163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.808163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.808163 (E_RNA) where: Base-Base interactions energy: -253.196 where: short stacking energy: -126.252 Base-Backbone interact. energy: -0.790 local terms energy: -166.821595 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -31.359 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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -272.779071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.779071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.779071 (E_RNA) where: Base-Base interactions energy: -129.418 where: short stacking energy: -70.453 Base-Backbone interact. energy: -1.068 local terms energy: -142.293069 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -10.299 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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -218.698214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.698214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.698214 (E_RNA) where: Base-Base interactions energy: -90.739 where: short stacking energy: -51.113 Base-Backbone interact. energy: -0.199 local terms energy: -127.759580 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -201.292231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.292231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.292231 (E_RNA) where: Base-Base interactions energy: -63.102 where: short stacking energy: -53.523 Base-Backbone interact. energy: -0.443 local terms energy: -137.747076 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -178.774992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.774992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.774992 (E_RNA) where: Base-Base interactions energy: -57.887 where: short stacking energy: -49.871 Base-Backbone interact. energy: -1.372 local terms energy: -119.516028 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -189.686156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.686156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.686156 (E_RNA) where: Base-Base interactions energy: -81.939 where: short stacking energy: -52.862 Base-Backbone interact. energy: -1.020 local terms energy: -106.726797 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: 3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -623.785496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.785496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.785496 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -191.782 Base-Backbone interact. energy: -0.246 local terms energy: -219.011003 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -65.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -585.485476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.485476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.485476 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -166.891 Base-Backbone interact. energy: 1.723 local terms energy: -206.353222 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -568.948955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948955 (E_RNA) where: Base-Base interactions energy: -367.299 where: short stacking energy: -157.457 Base-Backbone interact. energy: 0.820 local terms energy: -202.469669 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -48.733 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -519.909152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.909152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.909152 (E_RNA) where: Base-Base interactions energy: -321.028 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.440 local terms energy: -198.440517 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -406.224374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.224374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.224374 (E_RNA) where: Base-Base interactions energy: -243.588 where: short stacking energy: -104.306 Base-Backbone interact. energy: -0.375 local terms energy: -162.261083 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -273.043990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.043990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.043990 (E_RNA) where: Base-Base interactions energy: -129.590 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.626 local terms energy: -142.827725 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -203.944715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.944715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.944715 (E_RNA) where: Base-Base interactions energy: -66.344 where: short stacking energy: -52.386 Base-Backbone interact. energy: 0.815 local terms energy: -138.415554 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -184.708249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.708249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.708249 (E_RNA) where: Base-Base interactions energy: -61.221 where: short stacking energy: -53.878 Base-Backbone interact. energy: 0.858 local terms energy: -124.345509 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: 1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -184.453709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.453709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.453709 (E_RNA) where: Base-Base interactions energy: -68.460 where: short stacking energy: -50.092 Base-Backbone interact. energy: -0.679 local terms energy: -115.314081 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -1.880 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -182.464588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.464588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.464588 (E_RNA) where: Base-Base interactions energy: -53.279 where: short stacking energy: -46.202 Base-Backbone interact. energy: 0.537 local terms energy: -129.722069 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -587.994302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.994302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994302 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.356 local terms energy: -209.563981 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -639.281418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.281418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.281418 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -204.252 Base-Backbone interact. energy: -0.522 local terms energy: -221.551526 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -524.209232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.209232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209232 (E_RNA) where: Base-Base interactions energy: -313.239 where: short stacking energy: -160.686 Base-Backbone interact. energy: 0.640 local terms energy: -211.610345 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -535.630005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.630005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.630005 (E_RNA) where: Base-Base interactions energy: -343.810 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.500 local terms energy: -191.320270 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -420.414916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.414916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.414916 (E_RNA) where: Base-Base interactions energy: -245.746 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.431 local terms energy: -174.238161 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -295.068288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.068288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.068288 (E_RNA) where: Base-Base interactions energy: -148.506 where: short stacking energy: -72.914 Base-Backbone interact. energy: -0.477 local terms energy: -146.084654 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -225.791250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.791250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.791250 (E_RNA) where: Base-Base interactions energy: -107.141 where: short stacking energy: -77.147 Base-Backbone interact. energy: 1.349 local terms energy: -119.999243 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -190.921535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.921535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.921535 (E_RNA) where: Base-Base interactions energy: -70.606 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.835 local terms energy: -119.480782 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: 10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -173.589266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.589266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.589266 (E_RNA) where: Base-Base interactions energy: -56.295 where: short stacking energy: -58.395 Base-Backbone interact. energy: 3.806 local terms energy: -121.099324 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: 10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -175.740721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.740721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.740721 (E_RNA) where: Base-Base interactions energy: -58.468 where: short stacking energy: -46.269 Base-Backbone interact. energy: -1.460 local terms energy: -115.813511 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: 8.063 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: 215 Temperature: 0.900000 Total energy: -610.074398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.074398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.074398 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -179.189 Base-Backbone interact. energy: -0.122 local terms energy: -222.797391 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -612.767446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.767446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.767446 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -186.869 Base-Backbone interact. energy: -1.309 local terms energy: -202.687893 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -552.125477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.125477 (E_RNA) where: Base-Base interactions energy: -354.065 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.343 local terms energy: -197.717273 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -553.236217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.236217 (E_RNA) where: Base-Base interactions energy: -353.209 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.999 local terms energy: -199.027372 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -429.338956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.338956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.338956 (E_RNA) where: Base-Base interactions energy: -268.544 where: short stacking energy: -121.782 Base-Backbone interact. energy: 0.281 local terms energy: -161.076623 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -24.617 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: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -293.999181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.999181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.999181 (E_RNA) where: Base-Base interactions energy: -155.515 where: short stacking energy: -80.270 Base-Backbone interact. energy: 0.162 local terms energy: -138.646463 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -12.440 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: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -269.448627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.448627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.448627 (E_RNA) where: Base-Base interactions energy: -108.019 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.705 local terms energy: -160.724311 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -14.001 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -194.124016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.124016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.124016 (E_RNA) where: Base-Base interactions energy: -87.148 where: short stacking energy: -56.771 Base-Backbone interact. energy: -0.649 local terms energy: -106.326276 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: 2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -183.027688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.027688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.027688 (E_RNA) where: Base-Base interactions energy: -63.937 where: short stacking energy: -48.277 Base-Backbone interact. energy: -1.601 local terms energy: -117.490076 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: 1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -164.731434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.731434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.731434 (E_RNA) where: Base-Base interactions energy: -56.291 where: short stacking energy: -52.338 Base-Backbone interact. energy: 0.318 local terms energy: -108.758356 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: 5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -603.803434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803434 (E_RNA) where: Base-Base interactions energy: -384.790 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.158 local terms energy: -218.855143 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -59.329 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: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -620.498801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.498801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.498801 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -192.688 Base-Backbone interact. energy: -0.070 local terms energy: -213.467436 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -541.599120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.599120 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.244 local terms energy: -194.267387 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -538.574215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.574215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.574215 (E_RNA) where: Base-Base interactions energy: -343.627 where: short stacking energy: -147.707 Base-Backbone interact. energy: -1.224 local terms energy: -193.723563 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -55.936 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: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -377.859692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.859692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.859692 (E_RNA) where: Base-Base interactions energy: -206.515 where: short stacking energy: -135.954 Base-Backbone interact. energy: 2.081 local terms energy: -173.425758 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -31.798 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: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -288.318923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.318923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.318923 (E_RNA) where: Base-Base interactions energy: -128.633 where: short stacking energy: -85.170 Base-Backbone interact. energy: -0.111 local terms energy: -159.574809 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -214.991383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.991383 (E_RNA) where: Base-Base interactions energy: -62.598 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.584 local terms energy: -151.809750 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -7.791 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -211.950835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.950835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.950835 (E_RNA) where: Base-Base interactions energy: -95.876 where: short stacking energy: -60.367 Base-Backbone interact. energy: -0.415 local terms energy: -115.660109 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -177.699010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.699010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.699010 (E_RNA) where: Base-Base interactions energy: -47.491 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.978 local terms energy: -129.229775 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -188.784665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.784665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.784665 (E_RNA) where: Base-Base interactions energy: -65.242 where: short stacking energy: -48.679 Base-Backbone interact. energy: 0.387 local terms energy: -123.929638 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -608.271431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271431 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -189.181 Base-Backbone interact. energy: -1.002 local terms energy: -220.413756 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -640.737995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.737995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.737995 (E_RNA) where: Base-Base interactions energy: -427.688 where: short stacking energy: -201.005 Base-Backbone interact. energy: -0.236 local terms energy: -212.813294 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -65.214 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -561.223518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.223518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223518 (E_RNA) where: Base-Base interactions energy: -371.830 where: short stacking energy: -176.230 Base-Backbone interact. energy: 1.223 local terms energy: -190.615952 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -551.049060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.049060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.049060 (E_RNA) where: Base-Base interactions energy: -351.754 where: short stacking energy: -164.515 Base-Backbone interact. energy: 0.526 local terms energy: -199.820819 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -52.928 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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -338.049048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.049048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.049048 (E_RNA) where: Base-Base interactions energy: -185.531 where: short stacking energy: -103.515 Base-Backbone interact. energy: 0.611 local terms energy: -153.128099 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -315.193212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.193212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.193212 (E_RNA) where: Base-Base interactions energy: -166.174 where: short stacking energy: -83.424 Base-Backbone interact. energy: -0.032 local terms energy: -148.986821 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -5.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -200.196696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.196696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.196696 (E_RNA) where: Base-Base interactions energy: -61.681 where: short stacking energy: -53.114 Base-Backbone interact. energy: -0.182 local terms energy: -138.333610 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -214.682726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.682726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.682726 (E_RNA) where: Base-Base interactions energy: -73.814 where: short stacking energy: -66.390 Base-Backbone interact. energy: -0.126 local terms energy: -140.742489 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -186.476012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.476012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.476012 (E_RNA) where: Base-Base interactions energy: -66.256 where: short stacking energy: -47.340 Base-Backbone interact. energy: -0.335 local terms energy: -119.885168 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -169.057309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.057309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.057309 (E_RNA) where: Base-Base interactions energy: -59.878 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.494 local terms energy: -108.685630 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -9.889 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: 218 Temperature: 0.900000 Total energy: -610.898427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.898427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.898427 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -188.303 Base-Backbone interact. energy: -1.496 local terms energy: -225.205660 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -609.724885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.724885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.724885 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -178.539 Base-Backbone interact. energy: -0.435 local terms energy: -206.932137 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -557.198628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198628 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -162.895 Base-Backbone interact. energy: -1.901 local terms energy: -193.038667 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.678 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -505.137554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.137554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.137554 (E_RNA) where: Base-Base interactions energy: -315.059 where: short stacking energy: -135.602 Base-Backbone interact. energy: -0.430 local terms energy: -189.649500 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -25.323 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -378.193973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.193973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.193973 (E_RNA) where: Base-Base interactions energy: -198.513 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.685 local terms energy: -178.995922 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -333.157518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.157518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.157518 (E_RNA) where: Base-Base interactions energy: -203.170 where: short stacking energy: -93.120 Base-Backbone interact. energy: 2.594 local terms energy: -132.581674 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -208.383612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.383612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.383612 (E_RNA) where: Base-Base interactions energy: -74.456 where: short stacking energy: -44.570 Base-Backbone interact. energy: -1.692 local terms energy: -132.235783 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -213.269353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.269353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.269353 (E_RNA) where: Base-Base interactions energy: -72.589 where: short stacking energy: -51.517 Base-Backbone interact. energy: 0.067 local terms energy: -140.747800 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -182.430145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.430145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.430145 (E_RNA) where: Base-Base interactions energy: -67.894 where: short stacking energy: -64.888 Base-Backbone interact. energy: -0.394 local terms energy: -114.141987 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -173.419340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.419340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.419340 (E_RNA) where: Base-Base interactions energy: -49.624 where: short stacking energy: -44.961 Base-Backbone interact. energy: 0.620 local terms energy: -124.415630 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -3.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -613.937115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.937115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.937115 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -193.355 Base-Backbone interact. energy: 0.301 local terms energy: -232.914545 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -64.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -624.680754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.680754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.680754 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -189.103 Base-Backbone interact. energy: -0.641 local terms energy: -226.259877 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -559.947698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.947698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947698 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -165.625 Base-Backbone interact. energy: 3.617 local terms energy: -197.526987 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -527.775081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.775081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.775081 (E_RNA) where: Base-Base interactions energy: -325.678 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.306 local terms energy: -201.791757 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -376.627884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.627884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.627884 (E_RNA) where: Base-Base interactions energy: -218.448 where: short stacking energy: -121.630 Base-Backbone interact. energy: -1.197 local terms energy: -156.982855 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -325.754674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.754674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.754674 (E_RNA) where: Base-Base interactions energy: -176.730 where: short stacking energy: -81.684 Base-Backbone interact. energy: -1.644 local terms energy: -147.380684 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -220.355843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.355843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.355843 (E_RNA) where: Base-Base interactions energy: -96.829 where: short stacking energy: -62.572 Base-Backbone interact. energy: 1.341 local terms energy: -124.867221 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -199.057292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.057292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057292 (E_RNA) where: Base-Base interactions energy: -79.269 where: short stacking energy: -47.153 Base-Backbone interact. energy: -0.726 local terms energy: -119.061965 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: 10.006 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -176.276025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.276025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.276025 (E_RNA) where: Base-Base interactions energy: -52.702 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.506 local terms energy: -123.067596 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: 3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -172.618523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.618523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.618523 (E_RNA) where: Base-Base interactions energy: -54.435 where: short stacking energy: -49.654 Base-Backbone interact. energy: -0.150 local terms energy: -118.034300 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: 1.851 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: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -642.244560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.244560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.244560 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -196.489 Base-Backbone interact. energy: -0.026 local terms energy: -227.258532 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -68.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -598.618415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618415 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -184.516 Base-Backbone interact. energy: -0.462 local terms energy: -197.962926 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -56.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -571.254772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254772 (E_RNA) where: Base-Base interactions energy: -373.109 where: short stacking energy: -170.297 Base-Backbone interact. energy: 0.986 local terms energy: -199.131805 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.718 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -558.235365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235365 (E_RNA) where: Base-Base interactions energy: -357.953 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.374 local terms energy: -199.908646 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -374.088494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.088494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.088494 (E_RNA) where: Base-Base interactions energy: -202.869 where: short stacking energy: -106.474 Base-Backbone interact. energy: -1.057 local terms energy: -170.162173 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -30.345 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -293.467684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.467684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.467684 (E_RNA) where: Base-Base interactions energy: -141.368 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.446 local terms energy: -151.653424 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -7.290 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -218.664203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.664203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.664203 (E_RNA) where: Base-Base interactions energy: -92.083 where: short stacking energy: -44.599 Base-Backbone interact. energy: -0.766 local terms energy: -125.815835 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -9.734 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -220.095616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.095616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.095616 (E_RNA) where: Base-Base interactions energy: -89.533 where: short stacking energy: -72.760 Base-Backbone interact. energy: -0.375 local terms energy: -130.187827 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -183.916237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.916237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.916237 (E_RNA) where: Base-Base interactions energy: -64.082 where: short stacking energy: -44.821 Base-Backbone interact. energy: 1.317 local terms energy: -121.152036 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -163.907820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.907820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.907820 (E_RNA) where: Base-Base interactions energy: -58.147 where: short stacking energy: -26.892 Base-Backbone interact. energy: -0.297 local terms energy: -105.464050 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: 16.571 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: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -662.521539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.521539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.521539 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -203.444 Base-Backbone interact. energy: 0.076 local terms energy: -228.156698 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -598.079909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.079909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079909 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -184.897 Base-Backbone interact. energy: -0.022 local terms energy: -216.475718 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -553.807027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807027 (E_RNA) where: Base-Base interactions energy: -349.387 where: short stacking energy: -152.143 Base-Backbone interact. energy: -1.380 local terms energy: -203.040354 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -21.015 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -553.307724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307724 (E_RNA) where: Base-Base interactions energy: -341.307 where: short stacking energy: -160.489 Base-Backbone interact. energy: -1.603 local terms energy: -210.398066 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -56.995 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: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -359.934700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.934700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.934700 (E_RNA) where: Base-Base interactions energy: -213.337 where: short stacking energy: -117.033 Base-Backbone interact. energy: 1.760 local terms energy: -148.358341 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -346.654202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.654202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.654202 (E_RNA) where: Base-Base interactions energy: -190.395 where: short stacking energy: -90.263 Base-Backbone interact. energy: -0.521 local terms energy: -155.738316 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -200.842561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.842561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.842561 (E_RNA) where: Base-Base interactions energy: -79.324 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.532 local terms energy: -120.986377 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: 3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -198.181801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.181801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.181801 (E_RNA) where: Base-Base interactions energy: -78.093 where: short stacking energy: -50.979 Base-Backbone interact. energy: 3.952 local terms energy: -124.041342 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: 5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -167.461431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.461431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.461431 (E_RNA) where: Base-Base interactions energy: -59.705 where: short stacking energy: -48.805 Base-Backbone interact. energy: 1.854 local terms energy: -109.610682 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -3.151 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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -168.737464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.737464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.737464 (E_RNA) where: Base-Base interactions energy: -47.227 where: short stacking energy: -42.390 Base-Backbone interact. energy: -0.592 local terms energy: -120.918300 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.725 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: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -654.664803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.664803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.664803 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -203.413 Base-Backbone interact. energy: -0.374 local terms energy: -223.204086 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -595.997694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997694 (E_RNA) where: Base-Base interactions energy: -385.011 where: short stacking energy: -193.512 Base-Backbone interact. energy: -0.684 local terms energy: -210.302311 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -60.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -552.595764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.595764 (E_RNA) where: Base-Base interactions energy: -354.223 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.832 local terms energy: -197.540260 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -57.961 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: 222 Temperature: 1.050000 Total energy: -516.457265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.457265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457265 (E_RNA) where: Base-Base interactions energy: -340.225 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.133 local terms energy: -176.099061 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -44.964 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -384.622633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.622633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.622633 (E_RNA) where: Base-Base interactions energy: -220.457 where: short stacking energy: -102.272 Base-Backbone interact. energy: 1.343 local terms energy: -165.508483 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -330.888773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.888773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.888773 (E_RNA) where: Base-Base interactions energy: -173.149 where: short stacking energy: -77.673 Base-Backbone interact. energy: -1.298 local terms energy: -156.441903 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -211.807656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.807656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.807656 (E_RNA) where: Base-Base interactions energy: -88.104 where: short stacking energy: -52.097 Base-Backbone interact. energy: 0.559 local terms energy: -124.262008 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: 1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -212.189290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.189290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.189290 (E_RNA) where: Base-Base interactions energy: -77.488 where: short stacking energy: -70.858 Base-Backbone interact. energy: 1.207 local terms energy: -135.908981 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -7.716 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: 222 Temperature: 1.300000 Total energy: -183.052352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.052352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.052352 (E_RNA) where: Base-Base interactions energy: -75.938 where: short stacking energy: -51.252 Base-Backbone interact. energy: -1.234 local terms energy: -105.880188 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -169.194497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.194497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.194497 (E_RNA) where: Base-Base interactions energy: -54.755 where: short stacking energy: -52.993 Base-Backbone interact. energy: -0.498 local terms energy: -113.941305 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -641.314223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.314223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.314223 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -200.728 Base-Backbone interact. energy: -0.456 local terms energy: -215.695511 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -590.290538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290538 (E_RNA) where: Base-Base interactions energy: -375.522 where: short stacking energy: -179.792 Base-Backbone interact. energy: -0.097 local terms energy: -214.671643 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -59.575 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -540.799983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.799983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799983 (E_RNA) where: Base-Base interactions energy: -337.341 where: short stacking energy: -151.505 Base-Backbone interact. energy: -1.037 local terms energy: -202.422188 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -535.430135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.430135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.430135 (E_RNA) where: Base-Base interactions energy: -331.818 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.072 local terms energy: -203.540311 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -48.302 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -381.166122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.166122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.166122 (E_RNA) where: Base-Base interactions energy: -222.748 where: short stacking energy: -115.857 Base-Backbone interact. energy: -0.290 local terms energy: -158.128650 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -309.910053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.910053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.910053 (E_RNA) where: Base-Base interactions energy: -161.028 where: short stacking energy: -98.474 Base-Backbone interact. energy: 0.378 local terms energy: -149.260423 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -233.577020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.577020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.577020 (E_RNA) where: Base-Base interactions energy: -83.158 where: short stacking energy: -59.391 Base-Backbone interact. energy: -0.547 local terms energy: -149.871872 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -8.809 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -199.733580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.733580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.733580 (E_RNA) where: Base-Base interactions energy: -73.812 where: short stacking energy: -41.599 Base-Backbone interact. energy: -2.809 local terms energy: -123.112600 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -177.589435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.589435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.589435 (E_RNA) where: Base-Base interactions energy: -66.944 where: short stacking energy: -57.372 Base-Backbone interact. energy: -1.612 local terms energy: -109.033421 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: 12.735 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -163.752234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.752234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.752234 (E_RNA) where: Base-Base interactions energy: -47.172 where: short stacking energy: -38.489 Base-Backbone interact. energy: -1.841 local terms energy: -114.738762 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: 8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -652.710093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.710093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.710093 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -185.026 Base-Backbone interact. energy: -0.951 local terms energy: -231.390075 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -589.302127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.302127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302127 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -180.924 Base-Backbone interact. energy: -0.884 local terms energy: -215.728196 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -65.754 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: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -543.082904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.082904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.082904 (E_RNA) where: Base-Base interactions energy: -342.122 where: short stacking energy: -145.165 Base-Backbone interact. energy: -0.129 local terms energy: -200.831992 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -48.140 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -532.378558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378558 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -161.849 Base-Backbone interact. energy: -1.198 local terms energy: -169.208373 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -41.997 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: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -362.369177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.369177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.369177 (E_RNA) where: Base-Base interactions energy: -208.091 where: short stacking energy: -111.739 Base-Backbone interact. energy: -0.399 local terms energy: -153.879022 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -31.778 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -327.794910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.794910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.794910 (E_RNA) where: Base-Base interactions energy: -178.024 where: short stacking energy: -85.278 Base-Backbone interact. energy: -0.357 local terms energy: -149.413358 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -219.201668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.201668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.201668 (E_RNA) where: Base-Base interactions energy: -69.455 where: short stacking energy: -56.902 Base-Backbone interact. energy: 0.001 local terms energy: -149.747998 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -204.342701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.342701 (E_RNA) where: Base-Base interactions energy: -71.686 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.733 local terms energy: -131.924299 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -1.722 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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -175.240182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.240182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.240182 (E_RNA) where: Base-Base interactions energy: -62.459 where: short stacking energy: -55.958 Base-Backbone interact. energy: -0.626 local terms energy: -112.154955 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: 4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -170.306228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.306228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.306228 (E_RNA) where: Base-Base interactions energy: -64.180 where: short stacking energy: -61.323 Base-Backbone interact. energy: -0.665 local terms energy: -105.460558 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: 5.937 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -651.733501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.733501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.733501 (E_RNA) where: Base-Base interactions energy: -423.143 where: short stacking energy: -187.563 Base-Backbone interact. energy: 0.072 local terms energy: -228.662940 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -581.624622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.624622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.624622 (E_RNA) where: Base-Base interactions energy: -380.246 where: short stacking energy: -177.908 Base-Backbone interact. energy: 1.020 local terms energy: -202.398087 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -535.506046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.506046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.506046 (E_RNA) where: Base-Base interactions energy: -338.441 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.463 local terms energy: -196.602139 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -514.964770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.964770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.964770 (E_RNA) where: Base-Base interactions energy: -341.578 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.691 local terms energy: -172.696451 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -40.029 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -360.870822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.870822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.870822 (E_RNA) where: Base-Base interactions energy: -202.766 where: short stacking energy: -101.976 Base-Backbone interact. energy: -0.386 local terms energy: -157.718838 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -338.594660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.594660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.594660 (E_RNA) where: Base-Base interactions energy: -177.698 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.253 local terms energy: -160.643737 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -227.186883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.186883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.186883 (E_RNA) where: Base-Base interactions energy: -99.517 where: short stacking energy: -50.457 Base-Backbone interact. energy: -0.511 local terms energy: -127.158528 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -194.856195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.856195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.856195 (E_RNA) where: Base-Base interactions energy: -59.830 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.788 local terms energy: -134.238596 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -218.769971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.769971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.769971 (E_RNA) where: Base-Base interactions energy: -83.668 where: short stacking energy: -56.031 Base-Backbone interact. energy: -2.771 local terms energy: -132.331525 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -163.723349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.723349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.723349 (E_RNA) where: Base-Base interactions energy: -42.701 where: short stacking energy: -42.701 Base-Backbone interact. energy: 0.656 local terms energy: -121.678321 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: 3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -656.566922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.566922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.566922 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -208.045 Base-Backbone interact. energy: -0.807 local terms energy: -225.462596 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -595.016028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.016028 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.057 local terms energy: -207.430412 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -532.783339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783339 (E_RNA) where: Base-Base interactions energy: -341.525 where: short stacking energy: -145.481 Base-Backbone interact. energy: -2.885 local terms energy: -188.372488 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -524.613337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.613337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.613337 (E_RNA) where: Base-Base interactions energy: -319.465 where: short stacking energy: -156.336 Base-Backbone interact. energy: 1.942 local terms energy: -207.090355 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -375.581342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.581342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.581342 (E_RNA) where: Base-Base interactions energy: -213.305 where: short stacking energy: -106.532 Base-Backbone interact. energy: 3.286 local terms energy: -165.561965 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -372.506808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.506808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.506808 (E_RNA) where: Base-Base interactions energy: -206.532 where: short stacking energy: -113.500 Base-Backbone interact. energy: -1.016 local terms energy: -164.958573 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -262.002095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.002095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.002095 (E_RNA) where: Base-Base interactions energy: -116.797 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.284 local terms energy: -144.921444 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -17.768 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -193.694240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.694240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.694240 (E_RNA) where: Base-Base interactions energy: -60.740 where: short stacking energy: -52.219 Base-Backbone interact. energy: 0.075 local terms energy: -133.029190 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -189.005492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.005492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.005492 (E_RNA) where: Base-Base interactions energy: -74.959 where: short stacking energy: -52.596 Base-Backbone interact. energy: -1.551 local terms energy: -112.495509 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: 2.595 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -176.914410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.914410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.914410 (E_RNA) where: Base-Base interactions energy: -43.417 where: short stacking energy: -32.150 Base-Backbone interact. energy: -0.236 local terms energy: -133.260606 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -633.691185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.691185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.691185 (E_RNA) where: Base-Base interactions energy: -406.115 where: short stacking energy: -194.475 Base-Backbone interact. energy: -0.122 local terms energy: -227.453871 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -62.934 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: 227 Temperature: 0.950000 Total energy: -590.956080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.956080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956080 (E_RNA) where: Base-Base interactions energy: -362.666 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.040 local terms energy: -228.250427 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -57.115 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -536.046222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.046222 (E_RNA) where: Base-Base interactions energy: -348.255 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.127 local terms energy: -187.663861 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -44.885 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -518.097624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.097624 (E_RNA) where: Base-Base interactions energy: -312.720 where: short stacking energy: -143.317 Base-Backbone interact. energy: 0.230 local terms energy: -205.607758 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -42.028 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -378.008418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.008418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.008418 (E_RNA) where: Base-Base interactions energy: -211.389 where: short stacking energy: -105.408 Base-Backbone interact. energy: 0.582 local terms energy: -167.201306 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -319.995050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.995050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.995050 (E_RNA) where: Base-Base interactions energy: -169.508 where: short stacking energy: -87.698 Base-Backbone interact. energy: 0.562 local terms energy: -151.049261 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -200.884264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.884264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.884264 (E_RNA) where: Base-Base interactions energy: -67.638 where: short stacking energy: -50.511 Base-Backbone interact. energy: -1.400 local terms energy: -131.846917 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: 3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -206.621260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.621260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.621260 (E_RNA) where: Base-Base interactions energy: -72.784 where: short stacking energy: -44.692 Base-Backbone interact. energy: -0.684 local terms energy: -133.153918 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: 4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -174.296397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.296397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.296397 (E_RNA) where: Base-Base interactions energy: -53.474 where: short stacking energy: -43.243 Base-Backbone interact. energy: 3.137 local terms energy: -123.959859 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: 3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -162.082287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.082287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.082287 (E_RNA) where: Base-Base interactions energy: -43.900 where: short stacking energy: -33.569 Base-Backbone interact. energy: -0.534 local terms energy: -117.648807 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: 3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -637.898459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.898459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.898459 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -199.454 Base-Backbone interact. energy: -1.066 local terms energy: -219.241480 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -596.153163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.153163 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -180.364 Base-Backbone interact. energy: -0.747 local terms energy: -206.672017 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -556.757928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.757928 (E_RNA) where: Base-Base interactions energy: -352.434 where: short stacking energy: -166.330 Base-Backbone interact. energy: 0.039 local terms energy: -204.362966 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -30.376 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: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -526.008967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.008967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.008967 (E_RNA) where: Base-Base interactions energy: -328.171 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.436 local terms energy: -197.401801 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -415.268893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.268893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.268893 (E_RNA) where: Base-Base interactions energy: -234.399 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.227 local terms energy: -180.642681 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -306.341024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.341024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.341024 (E_RNA) where: Base-Base interactions energy: -140.445 where: short stacking energy: -80.704 Base-Backbone interact. energy: -1.170 local terms energy: -164.726252 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -235.655783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.655783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.655783 (E_RNA) where: Base-Base interactions energy: -98.428 where: short stacking energy: -62.060 Base-Backbone interact. energy: -0.485 local terms energy: -136.743097 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -206.686483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.686483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.686483 (E_RNA) where: Base-Base interactions energy: -94.513 where: short stacking energy: -60.376 Base-Backbone interact. energy: -2.107 local terms energy: -110.066468 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: 2.565 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -201.636212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.636212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.636212 (E_RNA) where: Base-Base interactions energy: -86.736 where: short stacking energy: -51.944 Base-Backbone interact. energy: -0.690 local terms energy: -114.210169 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: 6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -176.587736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.587736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.587736 (E_RNA) where: Base-Base interactions energy: -53.688 where: short stacking energy: -45.124 Base-Backbone interact. energy: 0.234 local terms energy: -123.134162 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -25.098 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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -634.952417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.952417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.952417 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -193.621 Base-Backbone interact. energy: -0.684 local terms energy: -231.566939 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -66.262 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -580.568425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568425 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -178.211 Base-Backbone interact. energy: 0.209 local terms energy: -199.942452 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -61.102 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -553.931754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.931754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.931754 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.586 local terms energy: -200.025573 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -523.159123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159123 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -162.188 Base-Backbone interact. energy: -1.278 local terms energy: -194.251900 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -401.330910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.330910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.330910 (E_RNA) where: Base-Base interactions energy: -229.955 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.274 local terms energy: -171.101953 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -14.757 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: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -323.499323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.499323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.499323 (E_RNA) where: Base-Base interactions energy: -184.732 where: short stacking energy: -94.282 Base-Backbone interact. energy: 0.003 local terms energy: -138.769346 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -19.211 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -218.114475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.114475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.114475 (E_RNA) where: Base-Base interactions energy: -77.184 where: short stacking energy: -49.888 Base-Backbone interact. energy: -2.503 local terms energy: -138.427351 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -221.212645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.212645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.212645 (E_RNA) where: Base-Base interactions energy: -102.170 where: short stacking energy: -58.736 Base-Backbone interact. energy: -0.682 local terms energy: -118.360926 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: 2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -182.625326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.625326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.625326 (E_RNA) where: Base-Base interactions energy: -55.125 where: short stacking energy: -50.288 Base-Backbone interact. energy: 0.813 local terms energy: -128.314230 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -173.029987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.029987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.029987 (E_RNA) where: Base-Base interactions energy: -64.071 where: short stacking energy: -49.029 Base-Backbone interact. energy: 0.293 local terms energy: -109.252311 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: 11.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -623.504045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.504045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.504045 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -187.582 Base-Backbone interact. energy: -0.145 local terms energy: -224.115917 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -57.816 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -587.281964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.281964 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -183.228 Base-Backbone interact. energy: -0.680 local terms energy: -213.225183 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -557.406191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.406191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406191 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.547 local terms energy: -186.876321 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -538.437931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.437931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.437931 (E_RNA) where: Base-Base interactions energy: -336.544 where: short stacking energy: -157.168 Base-Backbone interact. energy: 0.055 local terms energy: -201.948468 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -385.762330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.762330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.762330 (E_RNA) where: Base-Base interactions energy: -219.614 where: short stacking energy: -111.912 Base-Backbone interact. energy: 1.440 local terms energy: -167.588529 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -347.113036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.113036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.113036 (E_RNA) where: Base-Base interactions energy: -187.674 where: short stacking energy: -97.288 Base-Backbone interact. energy: 0.655 local terms energy: -160.093584 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -20.965 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -216.536363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.536363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.536363 (E_RNA) where: Base-Base interactions energy: -92.259 where: short stacking energy: -74.268 Base-Backbone interact. energy: -1.134 local terms energy: -123.142825 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -202.113307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.113307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.113307 (E_RNA) where: Base-Base interactions energy: -68.337 where: short stacking energy: -43.210 Base-Backbone interact. energy: 0.295 local terms energy: -134.071775 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -183.172083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.172083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.172083 (E_RNA) where: Base-Base interactions energy: -64.544 where: short stacking energy: -36.943 Base-Backbone interact. energy: -0.143 local terms energy: -118.484851 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -161.664506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.664506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.664506 (E_RNA) where: Base-Base interactions energy: -48.640 where: short stacking energy: -40.359 Base-Backbone interact. energy: -0.623 local terms energy: -112.402270 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: 5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -636.619712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.619712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.619712 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -205.865 Base-Backbone interact. energy: -1.017 local terms energy: -213.318026 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -60.287 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -596.486178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.486178 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -169.862 Base-Backbone interact. energy: -1.237 local terms energy: -215.332610 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -55.186 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: 231 Temperature: 1.000000 Total energy: -564.550888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.550888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550888 (E_RNA) where: Base-Base interactions energy: -363.609 where: short stacking energy: -186.302 Base-Backbone interact. energy: -0.310 local terms energy: -200.632744 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -518.688087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.688087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.688087 (E_RNA) where: Base-Base interactions energy: -334.466 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.259 local terms energy: -183.963269 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -41.462 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -328.751577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.751577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.751577 (E_RNA) where: Base-Base interactions energy: -176.624 where: short stacking energy: -102.065 Base-Backbone interact. energy: -1.346 local terms energy: -150.780783 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -358.327016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.327016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.327016 (E_RNA) where: Base-Base interactions energy: -191.836 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.139 local terms energy: -166.351797 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -209.182243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.182243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.182243 (E_RNA) where: Base-Base interactions energy: -81.076 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.721 local terms energy: -127.385379 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: 2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -180.600340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.600340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.600340 (E_RNA) where: Base-Base interactions energy: -67.961 where: short stacking energy: -49.506 Base-Backbone interact. energy: -0.710 local terms energy: -111.929171 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -17.710 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -181.995524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.995524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.995524 (E_RNA) where: Base-Base interactions energy: -62.638 where: short stacking energy: -52.062 Base-Backbone interact. energy: -0.841 local terms energy: -118.516672 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -24.987 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -176.956542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.956542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.956542 (E_RNA) where: Base-Base interactions energy: -43.292 where: short stacking energy: -40.548 Base-Backbone interact. energy: -0.314 local terms energy: -133.350496 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: 10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -603.953756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953756 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -186.054 Base-Backbone interact. energy: -0.154 local terms energy: -215.709423 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -625.325419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.325419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.325419 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -194.854 Base-Backbone interact. energy: 0.015 local terms energy: -210.970205 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -565.049377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.049377 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -174.782 Base-Backbone interact. energy: 0.071 local terms energy: -196.947073 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -56.551 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -506.552374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.552374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.552374 (E_RNA) where: Base-Base interactions energy: -324.911 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.426 local terms energy: -181.215432 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -40.173 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -319.163898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.163898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.163898 (E_RNA) where: Base-Base interactions energy: -164.538 where: short stacking energy: -90.711 Base-Backbone interact. energy: -1.378 local terms energy: -153.247791 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -325.863860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.863860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.863860 (E_RNA) where: Base-Base interactions energy: -167.983 where: short stacking energy: -103.553 Base-Backbone interact. energy: -0.318 local terms energy: -157.563226 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -19.376 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: 232 Temperature: 1.200000 Total energy: -207.953997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.953997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.953997 (E_RNA) where: Base-Base interactions energy: -62.841 where: short stacking energy: -56.766 Base-Backbone interact. energy: -0.388 local terms energy: -144.725757 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -226.120851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.120851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.120851 (E_RNA) where: Base-Base interactions energy: -87.111 where: short stacking energy: -59.572 Base-Backbone interact. energy: -0.678 local terms energy: -138.332283 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -189.285968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.285968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.285968 (E_RNA) where: Base-Base interactions energy: -77.000 where: short stacking energy: -48.409 Base-Backbone interact. energy: -0.899 local terms energy: -111.387152 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: 6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -166.238537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.238537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.238537 (E_RNA) where: Base-Base interactions energy: -51.976 where: short stacking energy: -51.828 Base-Backbone interact. energy: -0.352 local terms energy: -113.910962 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: 4.164 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -602.968032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.968032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.968032 (E_RNA) where: Base-Base interactions energy: -394.779 where: short stacking energy: -174.465 Base-Backbone interact. energy: -0.390 local terms energy: -207.798452 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -635.936862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.936862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.936862 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -198.829 Base-Backbone interact. energy: 0.388 local terms energy: -218.709339 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -584.417318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.417318 (E_RNA) where: Base-Base interactions energy: -369.751 where: short stacking energy: -185.043 Base-Backbone interact. energy: -0.494 local terms energy: -214.171786 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -22.989 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -513.629124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.629124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629124 (E_RNA) where: Base-Base interactions energy: -321.521 where: short stacking energy: -158.238 Base-Backbone interact. energy: 0.616 local terms energy: -192.723833 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -53.344 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -322.264934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.264934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.264934 (E_RNA) where: Base-Base interactions energy: -172.757 where: short stacking energy: -108.238 Base-Backbone interact. energy: -0.939 local terms energy: -148.568731 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -316.233142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.233142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.233142 (E_RNA) where: Base-Base interactions energy: -162.605 where: short stacking energy: -84.321 Base-Backbone interact. energy: -0.697 local terms energy: -152.930912 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -203.871523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.871523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.871523 (E_RNA) where: Base-Base interactions energy: -69.607 where: short stacking energy: -57.377 Base-Backbone interact. energy: -0.878 local terms energy: -133.386982 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -6.959 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: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -182.529222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.529222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.529222 (E_RNA) where: Base-Base interactions energy: -45.122 where: short stacking energy: -40.066 Base-Backbone interact. energy: -1.119 local terms energy: -136.288349 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -7.512 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -189.010224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.010224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.010224 (E_RNA) where: Base-Base interactions energy: -61.600 where: short stacking energy: -41.966 Base-Backbone interact. energy: 0.463 local terms energy: -127.872995 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -178.455710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.455710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.455710 (E_RNA) where: Base-Base interactions energy: -54.885 where: short stacking energy: -44.680 Base-Backbone interact. energy: 0.126 local terms energy: -123.697272 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: 3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -635.025596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.025596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.025596 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -199.745 Base-Backbone interact. energy: -0.702 local terms energy: -222.081051 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -583.083725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083725 (E_RNA) where: Base-Base interactions energy: -377.378 where: short stacking energy: -170.945 Base-Backbone interact. energy: 0.247 local terms energy: -205.953399 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -564.430392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.430392 (E_RNA) where: Base-Base interactions energy: -357.067 where: short stacking energy: -178.525 Base-Backbone interact. energy: 0.221 local terms energy: -207.583870 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -518.387037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.387037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.387037 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.284 local terms energy: -201.495816 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -47.340 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: 234 Temperature: 1.100000 Total energy: -379.937094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.937094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.937094 (E_RNA) where: Base-Base interactions energy: -208.071 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.616 local terms energy: -171.250031 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -315.458079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.458079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.458079 (E_RNA) where: Base-Base interactions energy: -161.526 where: short stacking energy: -96.600 Base-Backbone interact. energy: -0.326 local terms energy: -153.606222 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -199.364913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.364913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.364913 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -56.138 Base-Backbone interact. energy: -0.751 local terms energy: -132.505314 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -193.434104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.434104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.434104 (E_RNA) where: Base-Base interactions energy: -69.186 where: short stacking energy: -54.869 Base-Backbone interact. energy: 0.253 local terms energy: -124.500881 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -183.340047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.340047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.340047 (E_RNA) where: Base-Base interactions energy: -53.797 where: short stacking energy: -41.978 Base-Backbone interact. energy: -0.490 local terms energy: -129.053488 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: 5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -161.896373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.896373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.896373 (E_RNA) where: Base-Base interactions energy: -48.212 where: short stacking energy: -40.664 Base-Backbone interact. energy: -0.943 local terms energy: -112.741131 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: 2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -631.527167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.527167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.527167 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -199.759 Base-Backbone interact. energy: -0.981 local terms energy: -216.063430 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -58.293 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -580.849582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849582 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.426 local terms energy: -213.334377 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -564.097325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.097325 (E_RNA) where: Base-Base interactions energy: -351.660 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.476 local terms energy: -211.961183 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -57.253 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -527.101484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.101484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.101484 (E_RNA) where: Base-Base interactions energy: -334.434 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.490 local terms energy: -192.177931 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -36.449 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -378.142366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.142366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.142366 (E_RNA) where: Base-Base interactions energy: -214.861 where: short stacking energy: -109.230 Base-Backbone interact. energy: -0.710 local terms energy: -162.570991 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -345.300718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.300718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.300718 (E_RNA) where: Base-Base interactions energy: -182.278 where: short stacking energy: -99.026 Base-Backbone interact. energy: -1.996 local terms energy: -161.027149 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -25.219 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -227.718489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.718489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.718489 (E_RNA) where: Base-Base interactions energy: -82.931 where: short stacking energy: -58.051 Base-Backbone interact. energy: 0.619 local terms energy: -145.406511 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -182.735250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.735250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.735250 (E_RNA) where: Base-Base interactions energy: -77.429 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.445 local terms energy: -104.861096 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -177.289231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.289231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.289231 (E_RNA) where: Base-Base interactions energy: -62.498 where: short stacking energy: -49.329 Base-Backbone interact. energy: 1.843 local terms energy: -116.634994 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -173.152371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.152371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.152371 (E_RNA) where: Base-Base interactions energy: -59.337 where: short stacking energy: -54.595 Base-Backbone interact. energy: -0.467 local terms energy: -113.347952 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -655.583302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.583302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.583302 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -201.107 Base-Backbone interact. energy: 0.724 local terms energy: -230.397467 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -65.907 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -577.186673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.186673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.186673 (E_RNA) where: Base-Base interactions energy: -360.234 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.293 local terms energy: -216.659615 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -566.236282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.236282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236282 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.801 local terms energy: -194.196644 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -499.045767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.045767 (E_RNA) where: Base-Base interactions energy: -323.740 where: short stacking energy: -154.038 Base-Backbone interact. energy: -1.138 local terms energy: -174.167440 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -364.532130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.532130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.532130 (E_RNA) where: Base-Base interactions energy: -206.808 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.652 local terms energy: -157.072046 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -314.654112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.654112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.654112 (E_RNA) where: Base-Base interactions energy: -160.113 where: short stacking energy: -98.506 Base-Backbone interact. energy: 0.892 local terms energy: -155.433644 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -231.748069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.748069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.748069 (E_RNA) where: Base-Base interactions energy: -109.910 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.730 local terms energy: -121.107334 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -193.564451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.564451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.564451 (E_RNA) where: Base-Base interactions energy: -71.822 where: short stacking energy: -61.539 Base-Backbone interact. energy: -0.821 local terms energy: -120.921738 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -186.935499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.935499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.935499 (E_RNA) where: Base-Base interactions energy: -78.473 where: short stacking energy: -56.987 Base-Backbone interact. energy: -0.824 local terms energy: -107.638389 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -174.269609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.269609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.269609 (E_RNA) where: Base-Base interactions energy: -39.010 where: short stacking energy: -39.010 Base-Backbone interact. energy: 0.567 local terms energy: -135.826751 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -27.490 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: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -669.262865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.262865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.262865 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -211.704 Base-Backbone interact. energy: -0.164 local terms energy: -235.390824 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -69.655 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -594.390190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.390190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390190 (E_RNA) where: Base-Base interactions energy: -388.795 where: short stacking energy: -181.041 Base-Backbone interact. energy: -0.264 local terms energy: -205.331681 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -53.750 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: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -574.450398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450398 (E_RNA) where: Base-Base interactions energy: -365.962 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.109 local terms energy: -208.379673 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -61.039 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -491.633865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.633865 (E_RNA) where: Base-Base interactions energy: -313.420 where: short stacking energy: -129.748 Base-Backbone interact. energy: 0.195 local terms energy: -178.408973 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -44.445 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -378.632465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.632465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.632465 (E_RNA) where: Base-Base interactions energy: -204.942 where: short stacking energy: -107.855 Base-Backbone interact. energy: -0.307 local terms energy: -173.383164 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -296.496962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.496962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.496962 (E_RNA) where: Base-Base interactions energy: -142.018 where: short stacking energy: -84.377 Base-Backbone interact. energy: 3.277 local terms energy: -157.756342 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -203.970237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.970237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.970237 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -51.333 Base-Backbone interact. energy: -0.586 local terms energy: -144.989758 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -6.965 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: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -211.263515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.263515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.263515 (E_RNA) where: Base-Base interactions energy: -73.519 where: short stacking energy: -61.095 Base-Backbone interact. energy: 0.752 local terms energy: -138.496251 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -196.155336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.155336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.155336 (E_RNA) where: Base-Base interactions energy: -61.060 where: short stacking energy: -55.682 Base-Backbone interact. energy: -1.221 local terms energy: -133.874113 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -171.596081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.596081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.596081 (E_RNA) where: Base-Base interactions energy: -48.533 where: short stacking energy: -42.665 Base-Backbone interact. energy: 0.711 local terms energy: -123.774740 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: 8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -647.405681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.405681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.405681 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -206.789 Base-Backbone interact. energy: 0.089 local terms energy: -226.567472 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -579.746159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746159 (E_RNA) where: Base-Base interactions energy: -379.918 where: short stacking energy: -175.302 Base-Backbone interact. energy: -0.615 local terms energy: -199.213148 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -574.853596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853596 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -162.749 Base-Backbone interact. energy: -1.018 local terms energy: -209.580713 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -468.405951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.405951 (E_RNA) where: Base-Base interactions energy: -282.761 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.593 local terms energy: -185.052154 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -355.102094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.102094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.102094 (E_RNA) where: Base-Base interactions energy: -179.239 where: short stacking energy: -101.746 Base-Backbone interact. energy: 0.379 local terms energy: -176.242278 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -296.537969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.537969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.537969 (E_RNA) where: Base-Base interactions energy: -141.264 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.214 local terms energy: -155.060197 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -238.244787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.244787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.244787 (E_RNA) where: Base-Base interactions energy: -101.264 where: short stacking energy: -73.429 Base-Backbone interact. energy: -1.072 local terms energy: -135.908725 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -27.363 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: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -229.972688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.972688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.972688 (E_RNA) where: Base-Base interactions energy: -93.777 where: short stacking energy: -67.600 Base-Backbone interact. energy: 1.299 local terms energy: -137.494881 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -197.034118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.034118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.034118 (E_RNA) where: Base-Base interactions energy: -87.610 where: short stacking energy: -68.889 Base-Backbone interact. energy: 1.333 local terms energy: -110.757323 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -170.437508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.437508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.437508 (E_RNA) where: Base-Base interactions energy: -48.187 where: short stacking energy: -44.433 Base-Backbone interact. energy: -0.714 local terms energy: -121.536129 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -614.516724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.516724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.516724 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -193.626 Base-Backbone interact. energy: -0.060 local terms energy: -203.936340 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -609.318452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.318452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.318452 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.296 local terms energy: -221.042990 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -565.085767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.085767 (E_RNA) where: Base-Base interactions energy: -355.360 where: short stacking energy: -159.508 Base-Backbone interact. energy: -1.393 local terms energy: -208.333587 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -496.546807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.546807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546807 (E_RNA) where: Base-Base interactions energy: -318.462 where: short stacking energy: -139.688 Base-Backbone interact. energy: 0.078 local terms energy: -178.163446 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -17.373 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: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -365.230297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.230297 (E_RNA) where: Base-Base interactions energy: -197.019 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.594 local terms energy: -167.618033 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -295.523699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.523699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.523699 (E_RNA) where: Base-Base interactions energy: -137.464 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.588 local terms energy: -157.471424 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -12.761 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -221.400667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.400667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.400667 (E_RNA) where: Base-Base interactions energy: -106.923 where: short stacking energy: -73.518 Base-Backbone interact. energy: -0.490 local terms energy: -113.987272 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: 4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -190.671049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.671049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.671049 (E_RNA) where: Base-Base interactions energy: -43.755 where: short stacking energy: -41.510 Base-Backbone interact. energy: 2.430 local terms energy: -149.345968 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -200.110269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.110269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.110269 (E_RNA) where: Base-Base interactions energy: -72.403 where: short stacking energy: -58.214 Base-Backbone interact. energy: -0.517 local terms energy: -127.190013 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -167.246383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.246383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.246383 (E_RNA) where: Base-Base interactions energy: -54.715 where: short stacking energy: -52.762 Base-Backbone interact. energy: 0.549 local terms energy: -113.080388 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -642.135628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.135628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.135628 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -193.746 Base-Backbone interact. energy: -0.218 local terms energy: -225.768387 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -596.761897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.761897 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -184.773 Base-Backbone interact. energy: -0.691 local terms energy: -206.581465 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -584.656303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.656303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656303 (E_RNA) where: Base-Base interactions energy: -364.053 where: short stacking energy: -168.470 Base-Backbone interact. energy: -2.192 local terms energy: -218.411611 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -508.884025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.884025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.884025 (E_RNA) where: Base-Base interactions energy: -326.079 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.681 local terms energy: -182.124382 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -41.736 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -352.939019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.939019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.939019 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.277 local terms energy: -174.715208 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -37.685 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -381.543154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.543154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.543154 (E_RNA) where: Base-Base interactions energy: -223.875 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.920 local terms energy: -156.748907 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -184.667840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.667840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.667840 (E_RNA) where: Base-Base interactions energy: -64.380 where: short stacking energy: -54.095 Base-Backbone interact. energy: -0.867 local terms energy: -119.421176 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -204.102114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.102114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.102114 (E_RNA) where: Base-Base interactions energy: -82.185 where: short stacking energy: -60.676 Base-Backbone interact. energy: -0.374 local terms energy: -121.543014 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: 2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -165.117960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.117960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.117960 (E_RNA) where: Base-Base interactions energy: -50.337 where: short stacking energy: -34.341 Base-Backbone interact. energy: 0.811 local terms energy: -115.592529 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: 10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -202.183762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.183762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.183762 (E_RNA) where: Base-Base interactions energy: -82.344 where: short stacking energy: -57.589 Base-Backbone interact. energy: 0.833 local terms energy: -120.673713 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: 5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -645.011324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.011324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.011324 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -204.543 Base-Backbone interact. energy: -0.506 local terms energy: -224.271138 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -592.261809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261809 (E_RNA) where: Base-Base interactions energy: -365.126 where: short stacking energy: -185.693 Base-Backbone interact. energy: 1.271 local terms energy: -228.406508 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -585.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130632 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -168.218 Base-Backbone interact. energy: 0.662 local terms energy: -201.785725 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -31.673 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -523.160500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.160500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160500 (E_RNA) where: Base-Base interactions energy: -330.338 where: short stacking energy: -164.669 Base-Backbone interact. energy: -1.553 local terms energy: -191.269692 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -46.129 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -338.094965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.094965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.094965 (E_RNA) where: Base-Base interactions energy: -183.359 where: short stacking energy: -103.545 Base-Backbone interact. energy: -0.659 local terms energy: -154.076821 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -361.403618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.403618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.403618 (E_RNA) where: Base-Base interactions energy: -210.808 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.273 local terms energy: -150.322537 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -203.444277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.444277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.444277 (E_RNA) where: Base-Base interactions energy: -74.654 where: short stacking energy: -57.478 Base-Backbone interact. energy: 2.032 local terms energy: -130.822727 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -14.475 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: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -188.543862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.543862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.543862 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -38.564 Base-Backbone interact. energy: -0.279 local terms energy: -139.823990 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: 3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -203.421629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.421629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.421629 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -61.464 Base-Backbone interact. energy: -0.255 local terms energy: -134.553365 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -193.216177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.216177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.216177 (E_RNA) where: Base-Base interactions energy: -78.261 where: short stacking energy: -51.969 Base-Backbone interact. energy: 2.234 local terms energy: -117.189437 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: 4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -637.529019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.529019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.529019 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -189.728 Base-Backbone interact. energy: -0.182 local terms energy: -232.565736 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -590.775352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.775352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775352 (E_RNA) where: Base-Base interactions energy: -364.081 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.896 local terms energy: -225.797689 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -59.173 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: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -576.611531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.611531 (E_RNA) where: Base-Base interactions energy: -385.840 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.694 local terms energy: -190.077006 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -528.394232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.394232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.394232 (E_RNA) where: Base-Base interactions energy: -337.931 where: short stacking energy: -149.003 Base-Backbone interact. energy: -1.596 local terms energy: -188.867576 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -384.998302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.998302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.998302 (E_RNA) where: Base-Base interactions energy: -226.326 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.410 local terms energy: -158.262962 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -371.253955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.253955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.253955 (E_RNA) where: Base-Base interactions energy: -220.450 where: short stacking energy: -98.929 Base-Backbone interact. energy: 0.336 local terms energy: -151.139865 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -228.131918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.131918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.131918 (E_RNA) where: Base-Base interactions energy: -107.890 where: short stacking energy: -66.121 Base-Backbone interact. energy: -1.330 local terms energy: -118.911798 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -194.913672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.913672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.913672 (E_RNA) where: Base-Base interactions energy: -62.223 where: short stacking energy: -55.470 Base-Backbone interact. energy: -0.288 local terms energy: -132.403093 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -202.597696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.597696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.597696 (E_RNA) where: Base-Base interactions energy: -86.348 where: short stacking energy: -58.847 Base-Backbone interact. energy: -0.692 local terms energy: -115.557374 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: 3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -161.015303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.015303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.015303 (E_RNA) where: Base-Base interactions energy: -52.649 where: short stacking energy: -40.914 Base-Backbone interact. energy: 1.855 local terms energy: -110.221560 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: 13.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -631.322780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.322780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.322780 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -189.880 Base-Backbone interact. energy: -0.620 local terms energy: -216.334043 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -586.679562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.679562 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -194.146 Base-Backbone interact. energy: -0.349 local terms energy: -212.928228 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -60.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -576.958985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958985 (E_RNA) where: Base-Base interactions energy: -370.282 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.740 local terms energy: -205.937125 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -537.698410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.698410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698410 (E_RNA) where: Base-Base interactions energy: -353.067 where: short stacking energy: -161.269 Base-Backbone interact. energy: 0.149 local terms energy: -184.779985 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -387.448116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.448116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.448116 (E_RNA) where: Base-Base interactions energy: -226.481 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.526 local terms energy: -160.441657 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -378.481846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.481846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.481846 (E_RNA) where: Base-Base interactions energy: -222.211 where: short stacking energy: -82.171 Base-Backbone interact. energy: -1.016 local terms energy: -155.254902 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -251.942314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.942314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.942314 (E_RNA) where: Base-Base interactions energy: -98.519 where: short stacking energy: -73.241 Base-Backbone interact. energy: 2.196 local terms energy: -155.619503 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -205.945061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.945061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.945061 (E_RNA) where: Base-Base interactions energy: -89.961 where: short stacking energy: -56.337 Base-Backbone interact. energy: -0.442 local terms energy: -115.541289 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -6.664 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -178.512576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.512576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.512576 (E_RNA) where: Base-Base interactions energy: -72.522 where: short stacking energy: -60.290 Base-Backbone interact. energy: 2.574 local terms energy: -108.564242 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: 2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -198.568122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.568122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.568122 (E_RNA) where: Base-Base interactions energy: -65.818 where: short stacking energy: -57.393 Base-Backbone interact. energy: -0.882 local terms energy: -131.867916 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -601.217783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.217783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217783 (E_RNA) where: Base-Base interactions energy: -373.942 where: short stacking energy: -177.164 Base-Backbone interact. energy: -0.073 local terms energy: -227.202741 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -608.048328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.048328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.048328 (E_RNA) where: Base-Base interactions energy: -393.216 where: short stacking energy: -189.020 Base-Backbone interact. energy: -0.942 local terms energy: -213.890512 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -578.982245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.982245 (E_RNA) where: Base-Base interactions energy: -375.763 where: short stacking energy: -172.961 Base-Backbone interact. energy: 1.075 local terms energy: -204.295065 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -549.028478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028478 (E_RNA) where: Base-Base interactions energy: -360.752 where: short stacking energy: -151.248 Base-Backbone interact. energy: -1.082 local terms energy: -187.194054 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -413.922855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.922855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.922855 (E_RNA) where: Base-Base interactions energy: -267.784 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.677 local terms energy: -145.461790 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -345.305465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.305465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.305465 (E_RNA) where: Base-Base interactions energy: -194.954 where: short stacking energy: -94.314 Base-Backbone interact. energy: 0.606 local terms energy: -150.957535 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -24.598 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: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -210.511022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.511022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.511022 (E_RNA) where: Base-Base interactions energy: -90.976 where: short stacking energy: -58.482 Base-Backbone interact. energy: 1.941 local terms energy: -121.476597 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -189.878113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.878113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.878113 (E_RNA) where: Base-Base interactions energy: -67.912 where: short stacking energy: -48.013 Base-Backbone interact. energy: -0.280 local terms energy: -121.686037 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: 0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -190.093539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.093539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.093539 (E_RNA) where: Base-Base interactions energy: -66.876 where: short stacking energy: -44.521 Base-Backbone interact. energy: 2.815 local terms energy: -126.032588 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: 6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -175.568676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.568676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.568676 (E_RNA) where: Base-Base interactions energy: -67.570 where: short stacking energy: -44.255 Base-Backbone interact. energy: 2.979 local terms energy: -110.978043 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: 3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.148732 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -189.519 Base-Backbone interact. energy: -0.969 local terms energy: -216.578525 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -60.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -612.231018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.231018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.231018 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -181.254 Base-Backbone interact. energy: -0.330 local terms energy: -226.888141 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -575.137052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.137052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.137052 (E_RNA) where: Base-Base interactions energy: -372.718 where: short stacking energy: -180.089 Base-Backbone interact. energy: -0.301 local terms energy: -202.117778 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -56.485 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -531.370231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370231 (E_RNA) where: Base-Base interactions energy: -342.273 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.338 local terms energy: -188.759632 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -448.248539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.248539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.248539 (E_RNA) where: Base-Base interactions energy: -265.395 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.009 local terms energy: -182.845037 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -327.621334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.621334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.621334 (E_RNA) where: Base-Base interactions energy: -161.275 where: short stacking energy: -99.610 Base-Backbone interact. energy: -0.110 local terms energy: -166.235866 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -18.965 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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -201.193468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.193468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.193468 (E_RNA) where: Base-Base interactions energy: -63.353 where: short stacking energy: -61.412 Base-Backbone interact. energy: -0.699 local terms energy: -137.141173 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -197.091951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.091951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.091951 (E_RNA) where: Base-Base interactions energy: -64.497 where: short stacking energy: -47.230 Base-Backbone interact. energy: 0.375 local terms energy: -132.970059 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -198.076967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.076967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.076967 (E_RNA) where: Base-Base interactions energy: -86.030 where: short stacking energy: -68.992 Base-Backbone interact. energy: -0.217 local terms energy: -111.829958 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -171.687283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.687283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.687283 (E_RNA) where: Base-Base interactions energy: -57.857 where: short stacking energy: -48.013 Base-Backbone interact. energy: 3.272 local terms energy: -117.102320 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: 0.263 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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -654.939835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.939835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.939835 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -195.150 Base-Backbone interact. energy: -0.003 local terms energy: -230.823313 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -65.378 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -600.872966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872966 (E_RNA) where: Base-Base interactions energy: -381.406 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.076 local terms energy: -219.391588 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -58.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -557.715070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.715070 (E_RNA) where: Base-Base interactions energy: -359.865 where: short stacking energy: -157.617 Base-Backbone interact. energy: -1.316 local terms energy: -196.533770 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -492.042388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.042388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042388 (E_RNA) where: Base-Base interactions energy: -307.846 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.122 local terms energy: -184.074224 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -486.394878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.394878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.394878 (E_RNA) where: Base-Base interactions energy: -295.667 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.460 local terms energy: -190.268052 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -332.458853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.458853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.458853 (E_RNA) where: Base-Base interactions energy: -171.928 where: short stacking energy: -109.173 Base-Backbone interact. energy: -0.422 local terms energy: -160.108134 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -197.978962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.978962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.978962 (E_RNA) where: Base-Base interactions energy: -62.373 where: short stacking energy: -53.326 Base-Backbone interact. energy: -0.511 local terms energy: -135.095843 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -211.466963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.466963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.466963 (E_RNA) where: Base-Base interactions energy: -72.300 where: short stacking energy: -46.280 Base-Backbone interact. energy: -0.839 local terms energy: -138.327101 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: 2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -242.139580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.139580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.139580 (E_RNA) where: Base-Base interactions energy: -105.362 where: short stacking energy: -71.020 Base-Backbone interact. energy: -0.500 local terms energy: -136.277913 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -9.724 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -182.297552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.297552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.297552 (E_RNA) where: Base-Base interactions energy: -87.035 where: short stacking energy: -48.711 Base-Backbone interact. energy: 0.530 local terms energy: -95.792175 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: 5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -645.392984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.392984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.392984 (E_RNA) where: Base-Base interactions energy: -414.840 where: short stacking energy: -204.110 Base-Backbone interact. energy: 2.334 local terms energy: -232.886544 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -596.141050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141050 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -170.114 Base-Backbone interact. energy: -1.608 local terms energy: -222.299333 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -60.147 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -569.020121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020121 (E_RNA) where: Base-Base interactions energy: -365.192 where: short stacking energy: -169.713 Base-Backbone interact. energy: 0.201 local terms energy: -204.028870 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -57.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -485.769934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.769934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.769934 (E_RNA) where: Base-Base interactions energy: -294.324 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.501 local terms energy: -190.945450 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -447.535117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.535117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.535117 (E_RNA) where: Base-Base interactions energy: -288.006 where: short stacking energy: -125.464 Base-Backbone interact. energy: -1.425 local terms energy: -158.103597 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -365.673564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.673564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.673564 (E_RNA) where: Base-Base interactions energy: -198.203 where: short stacking energy: -100.265 Base-Backbone interact. energy: 0.141 local terms energy: -167.611760 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -227.672136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.672136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.672136 (E_RNA) where: Base-Base interactions energy: -92.631 where: short stacking energy: -72.135 Base-Backbone interact. energy: 3.034 local terms energy: -138.074482 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -199.187839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.187839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.187839 (E_RNA) where: Base-Base interactions energy: -75.460 where: short stacking energy: -51.467 Base-Backbone interact. energy: -0.901 local terms energy: -122.827371 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: 3.918 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: 247 Temperature: 1.300000 Total energy: -179.776419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.776419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.776419 (E_RNA) where: Base-Base interactions energy: -53.367 where: short stacking energy: -42.962 Base-Backbone interact. energy: -1.666 local terms energy: -124.743491 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -1.681 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: 247 Temperature: 1.350000 Total energy: -171.901809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.901809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.901809 (E_RNA) where: Base-Base interactions energy: -50.901 where: short stacking energy: -46.198 Base-Backbone interact. energy: -0.438 local terms energy: -120.562967 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -655.682059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.682059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.682059 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -201.922 Base-Backbone interact. energy: -0.083 local terms energy: -226.964068 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -68.695 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -599.176417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.176417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176417 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -193.839 Base-Backbone interact. energy: -0.084 local terms energy: -209.530604 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -577.609098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.609098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609098 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.246 local terms energy: -202.154053 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -55.609 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: 248 Temperature: 1.050000 Total energy: -467.566066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.566066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.566066 (E_RNA) where: Base-Base interactions energy: -267.558 where: short stacking energy: -124.266 Base-Backbone interact. energy: -0.021 local terms energy: -199.986913 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -445.862005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.862005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.862005 (E_RNA) where: Base-Base interactions energy: -268.274 where: short stacking energy: -120.603 Base-Backbone interact. energy: -1.744 local terms energy: -175.844518 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -353.860254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.860254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.860254 (E_RNA) where: Base-Base interactions energy: -191.444 where: short stacking energy: -98.802 Base-Backbone interact. energy: 1.137 local terms energy: -163.553208 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -27.102 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -228.253952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.253952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.253952 (E_RNA) where: Base-Base interactions energy: -92.221 where: short stacking energy: -45.007 Base-Backbone interact. energy: -0.971 local terms energy: -135.062550 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -16.636 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -183.170984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.170984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.170984 (E_RNA) where: Base-Base interactions energy: -62.906 where: short stacking energy: -57.148 Base-Backbone interact. energy: 0.655 local terms energy: -120.919417 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: 2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -201.071512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.071512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.071512 (E_RNA) where: Base-Base interactions energy: -85.931 where: short stacking energy: -49.386 Base-Backbone interact. energy: -1.124 local terms energy: -114.016993 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: 4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -183.134355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.134355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.134355 (E_RNA) where: Base-Base interactions energy: -72.245 where: short stacking energy: -43.035 Base-Backbone interact. energy: 1.931 local terms energy: -112.820443 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: 12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -654.537267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.537267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.537267 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -204.595 Base-Backbone interact. energy: -0.044 local terms energy: -235.061833 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -605.501025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.501025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501025 (E_RNA) where: Base-Base interactions energy: -398.360 where: short stacking energy: -182.596 Base-Backbone interact. energy: 0.278 local terms energy: -207.418960 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -50.740 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -565.101906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.101906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.101906 (E_RNA) where: Base-Base interactions energy: -353.433 where: short stacking energy: -176.098 Base-Backbone interact. energy: -0.300 local terms energy: -211.368236 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -470.545399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.545399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.545399 (E_RNA) where: Base-Base interactions energy: -278.505 where: short stacking energy: -145.638 Base-Backbone interact. energy: -1.014 local terms energy: -191.026875 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -57.445 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: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -414.232986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.232986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.232986 (E_RNA) where: Base-Base interactions energy: -254.595 where: short stacking energy: -118.803 Base-Backbone interact. energy: -1.018 local terms energy: -158.619378 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -25.949 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -321.971261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.971261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.971261 (E_RNA) where: Base-Base interactions energy: -175.756 where: short stacking energy: -91.060 Base-Backbone interact. energy: 0.167 local terms energy: -146.381607 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -18.693 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -215.130070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.130070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.130070 (E_RNA) where: Base-Base interactions energy: -87.333 where: short stacking energy: -57.467 Base-Backbone interact. energy: -1.834 local terms energy: -125.963359 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -195.350852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.350852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.350852 (E_RNA) where: Base-Base interactions energy: -61.806 where: short stacking energy: -51.747 Base-Backbone interact. energy: -0.030 local terms energy: -133.514765 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -175.890898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.890898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.890898 (E_RNA) where: Base-Base interactions energy: -51.557 where: short stacking energy: -39.636 Base-Backbone interact. energy: -0.620 local terms energy: -123.713607 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -175.392534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.392534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.392534 (E_RNA) where: Base-Base interactions energy: -65.243 where: short stacking energy: -40.002 Base-Backbone interact. energy: 3.961 local terms energy: -114.110581 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: 9.322 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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -644.771536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.771536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.771536 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -207.593 Base-Backbone interact. energy: 0.115 local terms energy: -212.102481 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -59.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -595.643534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.643534 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -173.779 Base-Backbone interact. energy: -1.372 local terms energy: -211.922161 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -590.797724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.797724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797724 (E_RNA) where: Base-Base interactions energy: -374.655 where: short stacking energy: -177.406 Base-Backbone interact. energy: 0.350 local terms energy: -216.493218 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -485.824853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.824853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.824853 (E_RNA) where: Base-Base interactions energy: -302.191 where: short stacking energy: -129.821 Base-Backbone interact. energy: 1.593 local terms energy: -185.227034 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -418.170133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.170133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.170133 (E_RNA) where: Base-Base interactions energy: -234.607 where: short stacking energy: -124.907 Base-Backbone interact. energy: 1.014 local terms energy: -184.577076 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -33.404 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -350.098620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.098620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.098620 (E_RNA) where: Base-Base interactions energy: -172.394 where: short stacking energy: -96.914 Base-Backbone interact. energy: -1.084 local terms energy: -176.621097 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -200.688478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.688478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.688478 (E_RNA) where: Base-Base interactions energy: -65.711 where: short stacking energy: -55.297 Base-Backbone interact. energy: 0.375 local terms energy: -135.352269 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -200.358468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.358468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.358468 (E_RNA) where: Base-Base interactions energy: -75.562 where: short stacking energy: -52.715 Base-Backbone interact. energy: 0.022 local terms energy: -124.818340 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: 1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -201.709828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.709828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.709828 (E_RNA) where: Base-Base interactions energy: -80.386 where: short stacking energy: -58.196 Base-Backbone interact. energy: -0.825 local terms energy: -120.498609 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -6.693 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -157.663785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.663785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.663785 (E_RNA) where: Base-Base interactions energy: -41.267 where: short stacking energy: -19.244 Base-Backbone interact. energy: -0.852 local terms energy: -115.544982 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: 11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -629.220551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.220551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.220551 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -192.932 Base-Backbone interact. energy: -1.137 local terms energy: -217.768512 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -603.173543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.173543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.173543 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -180.788 Base-Backbone interact. energy: -1.794 local terms energy: -220.198586 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -576.745641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745641 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -178.277 Base-Backbone interact. energy: 0.080 local terms energy: -217.132200 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -56.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -490.822701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.822701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.822701 (E_RNA) where: Base-Base interactions energy: -289.447 where: short stacking energy: -160.779 Base-Backbone interact. energy: 2.574 local terms energy: -203.949491 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -435.000578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.000578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.000578 (E_RNA) where: Base-Base interactions energy: -249.014 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.508 local terms energy: -185.478175 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -318.021871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.021871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.021871 (E_RNA) where: Base-Base interactions energy: -160.852 where: short stacking energy: -94.866 Base-Backbone interact. energy: -1.455 local terms energy: -155.714937 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -24.450 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -221.899731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.899731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.899731 (E_RNA) where: Base-Base interactions energy: -87.165 where: short stacking energy: -58.156 Base-Backbone interact. energy: 1.345 local terms energy: -136.079520 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -235.206642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.206642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.206642 (E_RNA) where: Base-Base interactions energy: -91.695 where: short stacking energy: -69.261 Base-Backbone interact. energy: 2.085 local terms energy: -145.597332 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -167.313838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.313838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.313838 (E_RNA) where: Base-Base interactions energy: -48.394 where: short stacking energy: -43.269 Base-Backbone interact. energy: 1.136 local terms energy: -120.056054 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: 8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -159.646226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.646226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.646226 (E_RNA) where: Base-Base interactions energy: -45.037 where: short stacking energy: -21.839 Base-Backbone interact. energy: -0.431 local terms energy: -114.178113 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: 8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -647.480472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.480472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.480472 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -195.269 Base-Backbone interact. energy: 0.801 local terms energy: -223.584590 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -591.904876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.904876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904876 (E_RNA) where: Base-Base interactions energy: -382.129 where: short stacking energy: -168.645 Base-Backbone interact. energy: -2.388 local terms energy: -207.387128 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -50.889 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -564.378356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378356 (E_RNA) where: Base-Base interactions energy: -343.142 where: short stacking energy: -180.046 Base-Backbone interact. energy: -0.013 local terms energy: -221.222691 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -58.743 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: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -492.178987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.178987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.178987 (E_RNA) where: Base-Base interactions energy: -309.484 where: short stacking energy: -156.259 Base-Backbone interact. energy: 0.208 local terms energy: -182.903508 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -446.694888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.694888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.694888 (E_RNA) where: Base-Base interactions energy: -272.805 where: short stacking energy: -133.489 Base-Backbone interact. energy: 1.569 local terms energy: -175.459120 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -299.280460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.280460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.280460 (E_RNA) where: Base-Base interactions energy: -146.070 where: short stacking energy: -83.427 Base-Backbone interact. energy: -0.504 local terms energy: -152.706109 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -224.639436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.639436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.639436 (E_RNA) where: Base-Base interactions energy: -84.246 where: short stacking energy: -64.418 Base-Backbone interact. energy: 0.118 local terms energy: -140.510763 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -208.241748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.241748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.241748 (E_RNA) where: Base-Base interactions energy: -88.827 where: short stacking energy: -70.174 Base-Backbone interact. energy: -0.794 local terms energy: -118.621048 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -5.729 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -188.469918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.469918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.469918 (E_RNA) where: Base-Base interactions energy: -79.166 where: short stacking energy: -62.745 Base-Backbone interact. energy: 0.255 local terms energy: -109.558131 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: 3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -164.501661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.501661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.501661 (E_RNA) where: Base-Base interactions energy: -55.084 where: short stacking energy: -39.561 Base-Backbone interact. energy: 1.416 local terms energy: -110.833521 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: 4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -649.748727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.748727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.748727 (E_RNA) where: Base-Base interactions energy: -444.943 where: short stacking energy: -211.521 Base-Backbone interact. energy: -0.052 local terms energy: -204.752944 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -62.570 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -593.481643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481643 (E_RNA) where: Base-Base interactions energy: -375.351 where: short stacking energy: -160.211 Base-Backbone interact. energy: 0.351 local terms energy: -218.481361 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -566.548215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.548215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.548215 (E_RNA) where: Base-Base interactions energy: -345.440 where: short stacking energy: -177.803 Base-Backbone interact. energy: -0.066 local terms energy: -221.042275 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -484.227504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.227504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.227504 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.822 local terms energy: -190.198153 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -395.533813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.533813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.533813 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -108.818 Base-Backbone interact. energy: -0.574 local terms energy: -167.348359 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -348.488466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.488466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.488466 (E_RNA) where: Base-Base interactions energy: -183.623 where: short stacking energy: -101.390 Base-Backbone interact. energy: 0.104 local terms energy: -164.968916 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -215.017583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.017583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.017583 (E_RNA) where: Base-Base interactions energy: -97.206 where: short stacking energy: -65.724 Base-Backbone interact. energy: -0.297 local terms energy: -117.514545 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -5.385 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -238.385971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.385971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.385971 (E_RNA) where: Base-Base interactions energy: -117.836 where: short stacking energy: -75.676 Base-Backbone interact. energy: 1.627 local terms energy: -122.176833 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -181.213442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.213442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.213442 (E_RNA) where: Base-Base interactions energy: -71.749 where: short stacking energy: -49.547 Base-Backbone interact. energy: -0.637 local terms energy: -108.827804 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: 4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -163.321451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.321451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.321451 (E_RNA) where: Base-Base interactions energy: -46.044 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.483 local terms energy: -116.795086 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -652.217274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.217274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.217274 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -205.679 Base-Backbone interact. energy: -0.134 local terms energy: -231.304173 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -68.469 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -599.985021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.985021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985021 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -154.121 Base-Backbone interact. energy: 0.167 local terms energy: -216.699903 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -51.957 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -545.630922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.630922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.630922 (E_RNA) where: Base-Base interactions energy: -345.588 where: short stacking energy: -173.323 Base-Backbone interact. energy: -0.359 local terms energy: -199.683192 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -60.762 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -500.683340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.683340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.683340 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.126 local terms energy: -193.023867 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -404.355018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.355018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.355018 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -117.151 Base-Backbone interact. energy: 1.409 local terms energy: -154.773002 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -384.926699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.926699 (E_RNA) where: Base-Base interactions energy: -217.413 where: short stacking energy: -98.233 Base-Backbone interact. energy: 3.241 local terms energy: -170.755189 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -203.571362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.571362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.571362 (E_RNA) where: Base-Base interactions energy: -65.286 where: short stacking energy: -61.687 Base-Backbone interact. energy: 1.366 local terms energy: -139.651181 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -218.140296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.140296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.140296 (E_RNA) where: Base-Base interactions energy: -81.649 where: short stacking energy: -56.146 Base-Backbone interact. energy: 0.170 local terms energy: -136.661410 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -4.512 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: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -206.441544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.441544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.441544 (E_RNA) where: Base-Base interactions energy: -83.820 where: short stacking energy: -49.457 Base-Backbone interact. energy: -0.843 local terms energy: -121.778309 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -172.264197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.264197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.264197 (E_RNA) where: Base-Base interactions energy: -39.219 where: short stacking energy: -34.048 Base-Backbone interact. energy: -0.699 local terms energy: -132.346666 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: 4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -637.424887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.424887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.424887 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -187.682 Base-Backbone interact. energy: -1.312 local terms energy: -216.030721 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -56.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -590.762494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762494 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -177.190 Base-Backbone interact. energy: -0.545 local terms energy: -206.261921 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -54.109 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -550.774946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774946 (E_RNA) where: Base-Base interactions energy: -350.901 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.925 local terms energy: -198.948693 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -521.899269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.899269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899269 (E_RNA) where: Base-Base interactions energy: -321.736 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.263 local terms energy: -199.900125 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -449.517708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.517708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.517708 (E_RNA) where: Base-Base interactions energy: -301.221 where: short stacking energy: -115.256 Base-Backbone interact. energy: 1.386 local terms energy: -149.682248 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -316.328994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.328994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.328994 (E_RNA) where: Base-Base interactions energy: -185.430 where: short stacking energy: -83.408 Base-Backbone interact. energy: -1.569 local terms energy: -129.330432 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -230.852488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.852488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.852488 (E_RNA) where: Base-Base interactions energy: -86.773 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.853 local terms energy: -143.226677 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -28.875 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: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -195.959556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.959556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.959556 (E_RNA) where: Base-Base interactions energy: -57.664 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.740 local terms energy: -137.555264 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -182.269420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.269420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.269420 (E_RNA) where: Base-Base interactions energy: -64.026 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.600 local terms energy: -117.644053 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: 0.616 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: 255 Temperature: 1.350000 Total energy: -170.599425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.599425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.599425 (E_RNA) where: Base-Base interactions energy: -38.841 where: short stacking energy: -32.725 Base-Backbone interact. energy: -1.752 local terms energy: -130.006953 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: 7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -635.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.324934 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -187.828 Base-Backbone interact. energy: -0.063 local terms energy: -214.686311 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -596.881933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881933 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -182.518 Base-Backbone interact. energy: -0.940 local terms energy: -191.072964 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -55.067 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -569.257763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.257763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.257763 (E_RNA) where: Base-Base interactions energy: -358.867 where: short stacking energy: -177.708 Base-Backbone interact. energy: 1.251 local terms energy: -211.641678 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -504.141849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.141849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.141849 (E_RNA) where: Base-Base interactions energy: -303.380 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.817 local terms energy: -199.945158 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -429.426488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.426488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.426488 (E_RNA) where: Base-Base interactions energy: -265.951 where: short stacking energy: -134.134 Base-Backbone interact. energy: 3.371 local terms energy: -166.845753 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -28.376 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -311.457921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.457921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.457921 (E_RNA) where: Base-Base interactions energy: -162.037 where: short stacking energy: -74.735 Base-Backbone interact. energy: 1.887 local terms energy: -151.307305 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -196.934522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.934522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.934522 (E_RNA) where: Base-Base interactions energy: -64.921 where: short stacking energy: -62.930 Base-Backbone interact. energy: 0.110 local terms energy: -132.123683 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -207.881945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.881945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.881945 (E_RNA) where: Base-Base interactions energy: -62.830 where: short stacking energy: -51.755 Base-Backbone interact. energy: -1.727 local terms energy: -143.325224 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -173.157305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.157305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.157305 (E_RNA) where: Base-Base interactions energy: -58.244 where: short stacking energy: -46.266 Base-Backbone interact. energy: 2.994 local terms energy: -117.907745 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: 3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -170.307204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.307204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.307204 (E_RNA) where: Base-Base interactions energy: -56.194 where: short stacking energy: -46.555 Base-Backbone interact. energy: -1.509 local terms energy: -112.603910 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: 6.953 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: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -647.557733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.557733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.557733 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -195.081 Base-Backbone interact. energy: -1.082 local terms energy: -234.423448 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -603.906633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.906633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906633 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -181.062 Base-Backbone interact. energy: -1.047 local terms energy: -208.680709 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -550.917813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.917813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.917813 (E_RNA) where: Base-Base interactions energy: -331.067 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.348 local terms energy: -219.502725 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -62.895 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -487.584776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.584776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.584776 (E_RNA) where: Base-Base interactions energy: -309.838 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.702 local terms energy: -177.045197 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -440.956161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.956161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.956161 (E_RNA) where: Base-Base interactions energy: -270.175 where: short stacking energy: -136.761 Base-Backbone interact. energy: -1.936 local terms energy: -168.845313 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -27.394 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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -317.671876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.671876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.671876 (E_RNA) where: Base-Base interactions energy: -155.741 where: short stacking energy: -79.469 Base-Backbone interact. energy: -0.494 local terms energy: -161.437471 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -192.804052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.804052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.804052 (E_RNA) where: Base-Base interactions energy: -66.932 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.549 local terms energy: -125.322318 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -199.599305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.599305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.599305 (E_RNA) where: Base-Base interactions energy: -62.546 where: short stacking energy: -57.851 Base-Backbone interact. energy: 0.560 local terms energy: -137.613393 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -189.655472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.655472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.655472 (E_RNA) where: Base-Base interactions energy: -82.669 where: short stacking energy: -57.479 Base-Backbone interact. energy: 1.113 local terms energy: -108.100017 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -155.959642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.959642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.959642 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -49.098 Base-Backbone interact. energy: 1.656 local terms energy: -101.718581 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: 3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -639.687170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.687170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.687170 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -191.323 Base-Backbone interact. energy: -0.694 local terms energy: -229.037333 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -603.920294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.920294 (E_RNA) where: Base-Base interactions energy: -379.585 where: short stacking energy: -181.162 Base-Backbone interact. energy: -0.373 local terms energy: -223.961955 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -542.774574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.774574 (E_RNA) where: Base-Base interactions energy: -351.253 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.402 local terms energy: -191.119698 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -508.495227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.495227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.495227 (E_RNA) where: Base-Base interactions energy: -314.662 where: short stacking energy: -162.830 Base-Backbone interact. energy: 0.021 local terms energy: -193.853639 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -45.817 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -405.375504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.375504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.375504 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -104.005 Base-Backbone interact. energy: -1.368 local terms energy: -161.840163 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -338.553181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.553181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.553181 (E_RNA) where: Base-Base interactions energy: -187.101 where: short stacking energy: -94.090 Base-Backbone interact. energy: -0.595 local terms energy: -150.856934 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -208.092239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.092239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.092239 (E_RNA) where: Base-Base interactions energy: -85.829 where: short stacking energy: -60.659 Base-Backbone interact. energy: -0.239 local terms energy: -122.024358 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: 4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -209.506627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.506627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.506627 (E_RNA) where: Base-Base interactions energy: -96.251 where: short stacking energy: -61.286 Base-Backbone interact. energy: -2.219 local terms energy: -111.037145 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: 6.896 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -184.298469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.298469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.298469 (E_RNA) where: Base-Base interactions energy: -66.347 where: short stacking energy: -42.016 Base-Backbone interact. energy: 1.534 local terms energy: -119.485693 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -163.448875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.448875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.448875 (E_RNA) where: Base-Base interactions energy: -46.628 where: short stacking energy: -45.026 Base-Backbone interact. energy: -0.644 local terms energy: -116.177479 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: 0.378 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -638.975866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.975866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.975866 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -181.147 Base-Backbone interact. energy: -0.156 local terms energy: -238.496369 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -579.546515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.546515 (E_RNA) where: Base-Base interactions energy: -375.363 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.005 local terms energy: -204.178578 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -552.541369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.541369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.541369 (E_RNA) where: Base-Base interactions energy: -338.074 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.933 local terms energy: -213.534753 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -497.032289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.032289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.032289 (E_RNA) where: Base-Base interactions energy: -303.438 where: short stacking energy: -146.050 Base-Backbone interact. energy: -0.251 local terms energy: -193.343091 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -405.255921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.255921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.255921 (E_RNA) where: Base-Base interactions energy: -252.160 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.577 local terms energy: -152.519006 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -325.631098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.631098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.631098 (E_RNA) where: Base-Base interactions energy: -174.869 where: short stacking energy: -72.461 Base-Backbone interact. energy: -0.249 local terms energy: -150.513660 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -18.804 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -208.860766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.860766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.860766 (E_RNA) where: Base-Base interactions energy: -80.501 where: short stacking energy: -68.067 Base-Backbone interact. energy: 2.766 local terms energy: -131.126011 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -3.343 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -199.051178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.051178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.051178 (E_RNA) where: Base-Base interactions energy: -77.111 where: short stacking energy: -52.038 Base-Backbone interact. energy: -0.962 local terms energy: -120.978005 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: 3.918 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -187.344790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.344790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.344790 (E_RNA) where: Base-Base interactions energy: -60.983 where: short stacking energy: -53.398 Base-Backbone interact. energy: 1.260 local terms energy: -127.621822 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: 3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -173.278401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.278401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.278401 (E_RNA) where: Base-Base interactions energy: -60.558 where: short stacking energy: -50.980 Base-Backbone interact. energy: -0.583 local terms energy: -112.137725 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: 4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -642.119078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.119078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.119078 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -209.185 Base-Backbone interact. energy: -0.026 local terms energy: -214.278311 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -67.219 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -578.898522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.898522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898522 (E_RNA) where: Base-Base interactions energy: -369.920 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.222 local terms energy: -208.756877 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -528.834543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.834543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.834543 (E_RNA) where: Base-Base interactions energy: -338.583 where: short stacking energy: -163.591 Base-Backbone interact. energy: -1.201 local terms energy: -189.050637 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.032 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -504.670371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.670371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.670371 (E_RNA) where: Base-Base interactions energy: -295.904 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.664 local terms energy: -208.103019 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -435.106585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.106585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.106585 (E_RNA) where: Base-Base interactions energy: -259.747 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.392 local terms energy: -174.968121 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -319.247725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.247725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.247725 (E_RNA) where: Base-Base interactions energy: -182.096 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.581 local terms energy: -136.570727 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -198.027125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.027125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.027125 (E_RNA) where: Base-Base interactions energy: -60.810 where: short stacking energy: -50.469 Base-Backbone interact. energy: -0.006 local terms energy: -137.211439 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: 3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -210.661019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.661019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.661019 (E_RNA) where: Base-Base interactions energy: -64.757 where: short stacking energy: -47.510 Base-Backbone interact. energy: -0.538 local terms energy: -145.365742 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -173.325310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.325310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.325310 (E_RNA) where: Base-Base interactions energy: -72.782 where: short stacking energy: -40.444 Base-Backbone interact. energy: -2.592 local terms energy: -97.952106 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -166.114405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.114405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.114405 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -29.096 Base-Backbone interact. energy: -0.313 local terms energy: -125.542699 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -15.650 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: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -637.852213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.852213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.852213 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -197.509 Base-Backbone interact. energy: -0.274 local terms energy: -224.950556 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -67.308 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: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -593.876318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876318 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.330 local terms energy: -211.355532 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -541.411528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411528 (E_RNA) where: Base-Base interactions energy: -325.953 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.162 local terms energy: -215.296647 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -500.600571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.600571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.600571 (E_RNA) where: Base-Base interactions energy: -312.225 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.106 local terms energy: -188.269106 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -442.520970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.520970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.520970 (E_RNA) where: Base-Base interactions energy: -275.510 where: short stacking energy: -127.116 Base-Backbone interact. energy: -1.698 local terms energy: -165.313707 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -212.588111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.588111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.588111 (E_RNA) where: Base-Base interactions energy: -77.207 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.191 local terms energy: -135.189999 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -208.832402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.832402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.832402 (E_RNA) where: Base-Base interactions energy: -73.029 where: short stacking energy: -64.872 Base-Backbone interact. energy: 1.871 local terms energy: -137.674405 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -209.398396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.398396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.398396 (E_RNA) where: Base-Base interactions energy: -87.479 where: short stacking energy: -62.475 Base-Backbone interact. energy: -0.141 local terms energy: -121.778390 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -181.627711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.627711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.627711 (E_RNA) where: Base-Base interactions energy: -59.065 where: short stacking energy: -55.320 Base-Backbone interact. energy: -0.224 local terms energy: -122.338699 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 4.308 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: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -175.738280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.738280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.738280 (E_RNA) where: Base-Base interactions energy: -57.233 where: short stacking energy: -48.503 Base-Backbone interact. energy: -0.416 local terms energy: -118.089124 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -21.736 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -626.152052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.152052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.152052 (E_RNA) where: Base-Base interactions energy: -406.361 where: short stacking energy: -186.878 Base-Backbone interact. energy: -0.473 local terms energy: -219.318483 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -53.882 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -636.796036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.796036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.796036 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -201.380 Base-Backbone interact. energy: -0.448 local terms energy: -222.312443 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -67.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -518.639443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.639443 (E_RNA) where: Base-Base interactions energy: -325.774 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.327 local terms energy: -192.538091 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -497.441628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.441628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.441628 (E_RNA) where: Base-Base interactions energy: -319.083 where: short stacking energy: -158.689 Base-Backbone interact. energy: 0.340 local terms energy: -178.698651 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -459.832185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.832185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.832185 (E_RNA) where: Base-Base interactions energy: -278.347 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.194 local terms energy: -181.291219 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -264.380755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.380755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.380755 (E_RNA) where: Base-Base interactions energy: -108.316 where: short stacking energy: -78.172 Base-Backbone interact. energy: -1.261 local terms energy: -154.803809 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -221.891946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.891946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.891946 (E_RNA) where: Base-Base interactions energy: -91.144 where: short stacking energy: -53.753 Base-Backbone interact. energy: -1.511 local terms energy: -129.237288 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: 6.437 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: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -177.295908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.295908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.295908 (E_RNA) where: Base-Base interactions energy: -61.235 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.831 local terms energy: -115.230136 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: 7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -185.333406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.333406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.333406 (E_RNA) where: Base-Base interactions energy: -67.931 where: short stacking energy: -41.952 Base-Backbone interact. energy: -1.714 local terms energy: -115.688818 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: 1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -174.682263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.682263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.682263 (E_RNA) where: Base-Base interactions energy: -65.948 where: short stacking energy: -50.026 Base-Backbone interact. energy: 0.316 local terms energy: -109.049950 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: 5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -624.319402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.319402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.319402 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -189.112 Base-Backbone interact. energy: -0.583 local terms energy: -218.939515 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -614.634374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.634374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.634374 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -183.010 Base-Backbone interact. energy: -0.272 local terms energy: -210.667918 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -58.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -520.002079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.002079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002079 (E_RNA) where: Base-Base interactions energy: -319.570 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.572 local terms energy: -199.859557 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -49.989 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -519.738941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.738941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.738941 (E_RNA) where: Base-Base interactions energy: -324.133 where: short stacking energy: -138.368 Base-Backbone interact. energy: 0.803 local terms energy: -196.409465 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -41.379 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: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -480.896474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.896474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.896474 (E_RNA) where: Base-Base interactions energy: -307.990 where: short stacking energy: -130.126 Base-Backbone interact. energy: -1.644 local terms energy: -171.262810 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -40.547 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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -256.236262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.236262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.236262 (E_RNA) where: Base-Base interactions energy: -134.122 where: short stacking energy: -75.858 Base-Backbone interact. energy: -0.784 local terms energy: -121.329701 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -241.880742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.880742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.880742 (E_RNA) where: Base-Base interactions energy: -99.496 where: short stacking energy: -66.663 Base-Backbone interact. energy: 0.281 local terms energy: -142.665734 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -11.341 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: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -199.270954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.270954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.270954 (E_RNA) where: Base-Base interactions energy: -70.714 where: short stacking energy: -56.693 Base-Backbone interact. energy: -1.246 local terms energy: -127.310982 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.828 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -188.977166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.977166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.977166 (E_RNA) where: Base-Base interactions energy: -64.258 where: short stacking energy: -54.333 Base-Backbone interact. energy: -0.849 local terms energy: -123.869607 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -171.627283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.627283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.627283 (E_RNA) where: Base-Base interactions energy: -70.322 where: short stacking energy: -54.767 Base-Backbone interact. energy: -0.774 local terms energy: -100.531613 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: 6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -641.086782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.086782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.086782 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -187.058 Base-Backbone interact. energy: 0.578 local terms energy: -225.086122 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -602.951412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.951412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.951412 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -174.948 Base-Backbone interact. energy: -0.450 local terms energy: -210.079115 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -528.778053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.778053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.778053 (E_RNA) where: Base-Base interactions energy: -340.512 where: short stacking energy: -148.786 Base-Backbone interact. energy: 1.149 local terms energy: -189.415121 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -525.111923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.111923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.111923 (E_RNA) where: Base-Base interactions energy: -337.660 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.160 local terms energy: -187.291957 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -54.568 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -480.840665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.840665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.840665 (E_RNA) where: Base-Base interactions energy: -295.607 where: short stacking energy: -125.367 Base-Backbone interact. energy: 2.818 local terms energy: -188.051255 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -293.454252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.454252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.454252 (E_RNA) where: Base-Base interactions energy: -155.852 where: short stacking energy: -87.162 Base-Backbone interact. energy: -0.977 local terms energy: -136.625943 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -12.917 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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -265.744226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.744226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.744226 (E_RNA) where: Base-Base interactions energy: -100.706 where: short stacking energy: -76.356 Base-Backbone interact. energy: -0.400 local terms energy: -164.637484 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -227.429061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.429061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.429061 (E_RNA) where: Base-Base interactions energy: -99.024 where: short stacking energy: -49.201 Base-Backbone interact. energy: 0.061 local terms energy: -128.466367 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: 2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -185.278799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.278799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.278799 (E_RNA) where: Base-Base interactions energy: -49.841 where: short stacking energy: -36.590 Base-Backbone interact. energy: -1.718 local terms energy: -133.719584 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -171.606267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.606267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.606267 (E_RNA) where: Base-Base interactions energy: -49.962 where: short stacking energy: -39.556 Base-Backbone interact. energy: -0.722 local terms energy: -120.922058 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -668.284762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.284762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.284762 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -205.288 Base-Backbone interact. energy: 0.337 local terms energy: -230.952518 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -587.740268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.740268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.740268 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -176.540 Base-Backbone interact. energy: -0.040 local terms energy: -196.967835 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -29.303 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -525.760297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.760297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760297 (E_RNA) where: Base-Base interactions energy: -324.060 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.297 local terms energy: -201.402418 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -556.229789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.229789 (E_RNA) where: Base-Base interactions energy: -357.709 where: short stacking energy: -169.380 Base-Backbone interact. energy: -0.122 local terms energy: -198.398652 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -473.454199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.454199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.454199 (E_RNA) where: Base-Base interactions energy: -299.834 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.640 local terms energy: -172.979865 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -41.882 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -269.647264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.647264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.647264 (E_RNA) where: Base-Base interactions energy: -124.633 where: short stacking energy: -74.144 Base-Backbone interact. energy: -1.816 local terms energy: -143.199156 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -214.903908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.903908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.903908 (E_RNA) where: Base-Base interactions energy: -98.952 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.170 local terms energy: -115.782447 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -210.759750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.759750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.759750 (E_RNA) where: Base-Base interactions energy: -91.601 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.347 local terms energy: -118.811838 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -1.704 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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -189.644490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.644490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.644490 (E_RNA) where: Base-Base interactions energy: -63.783 where: short stacking energy: -54.802 Base-Backbone interact. energy: -0.309 local terms energy: -125.552067 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -160.425371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.425371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.425371 (E_RNA) where: Base-Base interactions energy: -42.773 where: short stacking energy: -37.184 Base-Backbone interact. energy: -1.098 local terms energy: -116.554494 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: 3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -648.246251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.246251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.246251 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -198.626 Base-Backbone interact. energy: -0.173 local terms energy: -229.263989 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -70.452 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -595.451040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.451040 (E_RNA) where: Base-Base interactions energy: -390.083 where: short stacking energy: -167.038 Base-Backbone interact. energy: 0.616 local terms energy: -205.983204 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -59.827 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: 266 Temperature: 1.000000 Total energy: -561.666578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.666578 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.415 local terms energy: -198.544138 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -503.054909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.054909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.054909 (E_RNA) where: Base-Base interactions energy: -306.082 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.768 local terms energy: -196.205123 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -478.442821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.442821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.442821 (E_RNA) where: Base-Base interactions energy: -285.566 where: short stacking energy: -144.035 Base-Backbone interact. energy: 1.092 local terms energy: -193.968593 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.575 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -246.859941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.859941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.859941 (E_RNA) where: Base-Base interactions energy: -74.334 where: short stacking energy: -72.185 Base-Backbone interact. energy: -0.835 local terms energy: -171.690830 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -15.559 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -246.209916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.209916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.209916 (E_RNA) where: Base-Base interactions energy: -108.876 where: short stacking energy: -69.025 Base-Backbone interact. energy: -0.551 local terms energy: -136.782600 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -15.432 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -199.099776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.099776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.099776 (E_RNA) where: Base-Base interactions energy: -71.887 where: short stacking energy: -51.829 Base-Backbone interact. energy: -0.852 local terms energy: -126.361631 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -179.104422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.104422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.104422 (E_RNA) where: Base-Base interactions energy: -58.455 where: short stacking energy: -48.345 Base-Backbone interact. energy: 0.230 local terms energy: -120.879954 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: 3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -174.184543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.184543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.184543 (E_RNA) where: Base-Base interactions energy: -54.655 where: short stacking energy: -43.169 Base-Backbone interact. energy: -0.411 local terms energy: -119.119088 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -5.919 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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -646.455958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.455958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.455958 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -200.995 Base-Backbone interact. energy: -0.105 local terms energy: -216.090701 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -596.734738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734738 (E_RNA) where: Base-Base interactions energy: -390.499 where: short stacking energy: -176.570 Base-Backbone interact. energy: -1.186 local terms energy: -205.049305 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -58.730 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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -562.973640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.973640 (E_RNA) where: Base-Base interactions energy: -359.067 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.096 local terms energy: -203.810046 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -54.852 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -532.619724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.619724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.619724 (E_RNA) where: Base-Base interactions energy: -346.541 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.806 local terms energy: -185.271948 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -483.290588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.290588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.290588 (E_RNA) where: Base-Base interactions energy: -304.019 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.544 local terms energy: -178.727310 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -38.038 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -289.577306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.577306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.577306 (E_RNA) where: Base-Base interactions energy: -154.810 where: short stacking energy: -88.353 Base-Backbone interact. energy: -0.679 local terms energy: -134.087983 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -215.064940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.064940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.064940 (E_RNA) where: Base-Base interactions energy: -91.747 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.158 local terms energy: -123.160529 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -13.608 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -197.925038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.925038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.925038 (E_RNA) where: Base-Base interactions energy: -59.347 where: short stacking energy: -55.298 Base-Backbone interact. energy: 0.031 local terms energy: -138.609148 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: 4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -182.732282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.732282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.732282 (E_RNA) where: Base-Base interactions energy: -53.536 where: short stacking energy: -51.796 Base-Backbone interact. energy: -0.067 local terms energy: -129.129766 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -1.537 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -172.401651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.401651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.401651 (E_RNA) where: Base-Base interactions energy: -52.849 where: short stacking energy: -44.997 Base-Backbone interact. energy: -1.672 local terms energy: -117.880776 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: 4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -657.537177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.537177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.537177 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -214.349 Base-Backbone interact. energy: -1.194 local terms energy: -215.300163 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -572.811765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.811765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811765 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.191 local terms energy: -208.483787 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -564.297704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297704 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.920 local terms energy: -203.786978 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -57.879 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -513.163279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.163279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.163279 (E_RNA) where: Base-Base interactions energy: -327.933 where: short stacking energy: -153.535 Base-Backbone interact. energy: 0.892 local terms energy: -186.123084 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -453.097653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.097653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.097653 (E_RNA) where: Base-Base interactions energy: -295.901 where: short stacking energy: -130.953 Base-Backbone interact. energy: 2.430 local terms energy: -159.626375 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -273.629577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.629577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.629577 (E_RNA) where: Base-Base interactions energy: -130.998 where: short stacking energy: -82.030 Base-Backbone interact. energy: 0.186 local terms energy: -142.817645 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -9.015 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -243.835085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.835085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.835085 (E_RNA) where: Base-Base interactions energy: -121.377 where: short stacking energy: -71.972 Base-Backbone interact. energy: -2.107 local terms energy: -120.350750 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -3.422 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: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -207.919327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.919327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.919327 (E_RNA) where: Base-Base interactions energy: -65.084 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.307 local terms energy: -142.528418 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -177.799625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.799625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.799625 (E_RNA) where: Base-Base interactions energy: -61.211 where: short stacking energy: -50.172 Base-Backbone interact. energy: 1.927 local terms energy: -118.515352 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -2.786 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: 268 Temperature: 1.350000 Total energy: -153.789328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.789328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.789328 (E_RNA) where: Base-Base interactions energy: -45.183 where: short stacking energy: -40.403 Base-Backbone interact. energy: 0.102 local terms energy: -108.708677 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: 8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -637.570369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.570369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.570369 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -209.402 Base-Backbone interact. energy: -0.069 local terms energy: -211.253650 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -29.280 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -581.407865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.407865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407865 (E_RNA) where: Base-Base interactions energy: -370.366 where: short stacking energy: -169.822 Base-Backbone interact. energy: 1.122 local terms energy: -212.163596 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -52.992 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -570.488183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.488183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.488183 (E_RNA) where: Base-Base interactions energy: -363.401 where: short stacking energy: -165.518 Base-Backbone interact. energy: 0.069 local terms energy: -207.155924 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -56.603 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: 269 Temperature: 1.050000 Total energy: -540.199896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.199896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.199896 (E_RNA) where: Base-Base interactions energy: -334.004 where: short stacking energy: -153.477 Base-Backbone interact. energy: 0.463 local terms energy: -206.658870 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -425.141852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.141852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.141852 (E_RNA) where: Base-Base interactions energy: -247.312 where: short stacking energy: -110.659 Base-Backbone interact. energy: -0.310 local terms energy: -177.519923 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -279.243942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.243942 (E_RNA) where: Base-Base interactions energy: -147.771 where: short stacking energy: -86.057 Base-Backbone interact. energy: 3.769 local terms energy: -135.242282 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -204.539713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.539713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.539713 (E_RNA) where: Base-Base interactions energy: -88.823 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.295 local terms energy: -115.422252 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -2.584 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -195.234740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.234740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.234740 (E_RNA) where: Base-Base interactions energy: -73.902 where: short stacking energy: -56.613 Base-Backbone interact. energy: -1.850 local terms energy: -119.483078 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.389 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -204.820781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.820781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.820781 (E_RNA) where: Base-Base interactions energy: -74.481 where: short stacking energy: -46.028 Base-Backbone interact. energy: -1.981 local terms energy: -128.358193 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -172.152007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.152007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.152007 (E_RNA) where: Base-Base interactions energy: -53.149 where: short stacking energy: -40.380 Base-Backbone interact. energy: 1.344 local terms energy: -120.347599 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: 10.837 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: 270 Temperature: 0.900000 Total energy: -642.144551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.144551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.144551 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -190.992 Base-Backbone interact. energy: -1.326 local terms energy: -216.337090 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -567.562928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.562928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.562928 (E_RNA) where: Base-Base interactions energy: -349.310 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.116 local terms energy: -218.136264 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -535.396068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.396068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396068 (E_RNA) where: Base-Base interactions energy: -333.619 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.665 local terms energy: -201.111942 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -551.897998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.897998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.897998 (E_RNA) where: Base-Base interactions energy: -352.403 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.107 local terms energy: -199.387669 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -433.499125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.499125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.499125 (E_RNA) where: Base-Base interactions energy: -271.636 where: short stacking energy: -129.698 Base-Backbone interact. energy: 1.108 local terms energy: -162.971056 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -236.148312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.148312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.148312 (E_RNA) where: Base-Base interactions energy: -88.407 where: short stacking energy: -76.806 Base-Backbone interact. energy: -0.200 local terms energy: -147.540844 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -15.448 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -213.161517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.161517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.161517 (E_RNA) where: Base-Base interactions energy: -62.388 where: short stacking energy: -58.413 Base-Backbone interact. energy: -0.877 local terms energy: -149.896421 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -7.439 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -195.393846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.393846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.393846 (E_RNA) where: Base-Base interactions energy: -67.958 where: short stacking energy: -57.255 Base-Backbone interact. energy: -1.045 local terms energy: -126.390705 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -200.554479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.554479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.554479 (E_RNA) where: Base-Base interactions energy: -61.164 where: short stacking energy: -51.828 Base-Backbone interact. energy: -0.205 local terms energy: -139.185966 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -188.315978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.315978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.315978 (E_RNA) where: Base-Base interactions energy: -64.735 where: short stacking energy: -53.529 Base-Backbone interact. energy: -0.558 local terms energy: -123.022861 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: 3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -647.400451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.400451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.400451 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -196.736 Base-Backbone interact. energy: -0.200 local terms energy: -225.795202 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -571.726709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726709 (E_RNA) where: Base-Base interactions energy: -367.301 where: short stacking energy: -155.157 Base-Backbone interact. energy: -1.310 local terms energy: -203.115907 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -563.970973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.970973 (E_RNA) where: Base-Base interactions energy: -355.024 where: short stacking energy: -181.872 Base-Backbone interact. energy: -0.235 local terms energy: -208.711547 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -26.979 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -553.358341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.358341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.358341 (E_RNA) where: Base-Base interactions energy: -352.662 where: short stacking energy: -177.176 Base-Backbone interact. energy: -0.080 local terms energy: -200.616467 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -459.707253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.707253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.707253 (E_RNA) where: Base-Base interactions energy: -277.470 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.198 local terms energy: -182.039111 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -216.395173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.395173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.395173 (E_RNA) where: Base-Base interactions energy: -72.613 where: short stacking energy: -55.607 Base-Backbone interact. energy: -0.620 local terms energy: -143.161526 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -217.094542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.094542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.094542 (E_RNA) where: Base-Base interactions energy: -74.912 where: short stacking energy: -50.665 Base-Backbone interact. energy: -0.873 local terms energy: -141.309060 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -4.953 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: 271 Temperature: 1.250000 Total energy: -226.931749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.931749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.931749 (E_RNA) where: Base-Base interactions energy: -104.988 where: short stacking energy: -91.638 Base-Backbone interact. energy: -0.290 local terms energy: -121.654194 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -178.844220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.844220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.844220 (E_RNA) where: Base-Base interactions energy: -69.482 where: short stacking energy: -43.831 Base-Backbone interact. energy: -1.783 local terms energy: -107.579019 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: 1.757 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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -160.067205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.067205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.067205 (E_RNA) where: Base-Base interactions energy: -56.850 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.384 local terms energy: -102.833024 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: 8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -647.940805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.940805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.940805 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -194.625 Base-Backbone interact. energy: -0.265 local terms energy: -215.493791 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -577.970301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970301 (E_RNA) where: Base-Base interactions energy: -367.214 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.208 local terms energy: -210.547705 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -569.552723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552723 (E_RNA) where: Base-Base interactions energy: -360.572 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.848 local terms energy: -208.133379 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -52.917 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: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -526.392800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.392800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.392800 (E_RNA) where: Base-Base interactions energy: -334.526 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.059 local terms energy: -191.808032 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -447.125373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.125373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.125373 (E_RNA) where: Base-Base interactions energy: -264.814 where: short stacking energy: -136.451 Base-Backbone interact. energy: 1.281 local terms energy: -183.591997 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -41.514 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: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -236.085551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.085551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.085551 (E_RNA) where: Base-Base interactions energy: -103.735 where: short stacking energy: -73.305 Base-Backbone interact. energy: 0.303 local terms energy: -132.654200 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -235.458516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.458516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.458516 (E_RNA) where: Base-Base interactions energy: -102.138 where: short stacking energy: -56.482 Base-Backbone interact. energy: -1.017 local terms energy: -132.303342 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: 0.794 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -213.753963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.753963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.753963 (E_RNA) where: Base-Base interactions energy: -71.773 where: short stacking energy: -55.705 Base-Backbone interact. energy: -0.507 local terms energy: -141.474004 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -189.200982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.200982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.200982 (E_RNA) where: Base-Base interactions energy: -77.279 where: short stacking energy: -58.782 Base-Backbone interact. energy: 0.410 local terms energy: -112.332375 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -179.490020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.490020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.490020 (E_RNA) where: Base-Base interactions energy: -67.883 where: short stacking energy: -44.366 Base-Backbone interact. energy: -0.761 local terms energy: -110.846104 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -639.789520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.789520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.789520 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -193.781 Base-Backbone interact. energy: -0.068 local terms energy: -230.756019 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -572.602201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.602201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602201 (E_RNA) where: Base-Base interactions energy: -351.087 where: short stacking energy: -165.031 Base-Backbone interact. energy: 0.122 local terms energy: -221.637117 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -58.525 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -549.584576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584576 (E_RNA) where: Base-Base interactions energy: -348.010 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.241 local terms energy: -201.333098 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -56.362 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -530.706684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.706684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.706684 (E_RNA) where: Base-Base interactions energy: -322.096 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.554 local terms energy: -208.057161 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -57.886 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: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -446.612270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.612270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.612270 (E_RNA) where: Base-Base interactions energy: -266.726 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.493 local terms energy: -179.393225 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -284.115478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.115478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.115478 (E_RNA) where: Base-Base interactions energy: -149.708 where: short stacking energy: -79.011 Base-Backbone interact. energy: -0.061 local terms energy: -134.346160 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -214.122998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.122998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.122998 (E_RNA) where: Base-Base interactions energy: -77.599 where: short stacking energy: -55.011 Base-Backbone interact. energy: -0.730 local terms energy: -135.794771 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -194.871816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.871816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.871816 (E_RNA) where: Base-Base interactions energy: -72.469 where: short stacking energy: -55.692 Base-Backbone interact. energy: -0.150 local terms energy: -122.252849 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -200.381618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.381618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.381618 (E_RNA) where: Base-Base interactions energy: -86.067 where: short stacking energy: -66.133 Base-Backbone interact. energy: 2.130 local terms energy: -116.444862 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -175.395037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.395037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.395037 (E_RNA) where: Base-Base interactions energy: -72.634 where: short stacking energy: -56.386 Base-Backbone interact. energy: 0.124 local terms energy: -102.885684 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: 3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -635.043287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.043287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.043287 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -187.422 Base-Backbone interact. energy: -1.188 local terms energy: -224.034772 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -578.435156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.435156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435156 (E_RNA) where: Base-Base interactions energy: -377.127 where: short stacking energy: -175.585 Base-Backbone interact. energy: 0.862 local terms energy: -202.169885 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -53.560 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: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -568.143196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.143196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143196 (E_RNA) where: Base-Base interactions energy: -358.493 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.145 local terms energy: -209.505517 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -51.924 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: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -497.136614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.136614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.136614 (E_RNA) where: Base-Base interactions energy: -313.731 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.521 local terms energy: -182.883864 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -435.581998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.581998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.581998 (E_RNA) where: Base-Base interactions energy: -247.417 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.171 local terms energy: -187.993628 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -222.361422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.361422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.361422 (E_RNA) where: Base-Base interactions energy: -90.843 where: short stacking energy: -62.417 Base-Backbone interact. energy: 0.221 local terms energy: -131.739137 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.125 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -197.052727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.052727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.052727 (E_RNA) where: Base-Base interactions energy: -72.529 where: short stacking energy: -50.613 Base-Backbone interact. energy: -1.126 local terms energy: -123.397377 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: 8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -179.352156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.352156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.352156 (E_RNA) where: Base-Base interactions energy: -68.676 where: short stacking energy: -53.422 Base-Backbone interact. energy: -1.963 local terms energy: -108.713330 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: 6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -180.133268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.133268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.133268 (E_RNA) where: Base-Base interactions energy: -58.857 where: short stacking energy: -53.262 Base-Backbone interact. energy: -0.486 local terms energy: -120.790326 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -186.522642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.522642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.522642 (E_RNA) where: Base-Base interactions energy: -77.331 where: short stacking energy: -48.101 Base-Backbone interact. energy: 3.397 local terms energy: -112.588395 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: 10.916 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -635.885419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.885419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.885419 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -186.282 Base-Backbone interact. energy: -0.481 local terms energy: -222.911741 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -64.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -571.086154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.086154 (E_RNA) where: Base-Base interactions energy: -353.237 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.288 local terms energy: -217.560684 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -548.252060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.252060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.252060 (E_RNA) where: Base-Base interactions energy: -342.460 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.954 local terms energy: -204.837730 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -54.598 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -499.117035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.117035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.117035 (E_RNA) where: Base-Base interactions energy: -317.381 where: short stacking energy: -135.140 Base-Backbone interact. energy: -0.704 local terms energy: -181.032202 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -431.862876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.862876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.862876 (E_RNA) where: Base-Base interactions energy: -252.550 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.217 local terms energy: -179.095893 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -44.698 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: 275 Temperature: 1.150000 Total energy: -222.513459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.513459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.513459 (E_RNA) where: Base-Base interactions energy: -84.753 where: short stacking energy: -64.996 Base-Backbone interact. energy: 1.914 local terms energy: -139.674498 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -208.838435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.838435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.838435 (E_RNA) where: Base-Base interactions energy: -82.638 where: short stacking energy: -71.311 Base-Backbone interact. energy: 0.566 local terms energy: -126.766510 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -193.336190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.336190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.336190 (E_RNA) where: Base-Base interactions energy: -71.430 where: short stacking energy: -46.062 Base-Backbone interact. energy: -1.403 local terms energy: -120.503427 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: 4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -177.306189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.306189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.306189 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -45.091 Base-Backbone interact. energy: -1.023 local terms energy: -127.401496 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: 2.318 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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -178.999821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.999821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.999821 (E_RNA) where: Base-Base interactions energy: -54.559 where: short stacking energy: -45.910 Base-Backbone interact. energy: 2.849 local terms energy: -127.289826 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -606.185168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.185168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185168 (E_RNA) where: Base-Base interactions energy: -389.750 where: short stacking energy: -184.007 Base-Backbone interact. energy: 0.549 local terms energy: -216.984392 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -53.546 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: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -568.889027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.889027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889027 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.517 local terms energy: -198.163001 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -565.020367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.020367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.020367 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -178.568 Base-Backbone interact. energy: -0.118 local terms energy: -193.736283 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -58.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -542.470318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.470318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470318 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -160.861 Base-Backbone interact. energy: 0.071 local terms energy: -202.834289 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -453.154593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.154593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.154593 (E_RNA) where: Base-Base interactions energy: -258.945 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.987 local terms energy: -193.222523 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -223.849927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.849927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.849927 (E_RNA) where: Base-Base interactions energy: -100.714 where: short stacking energy: -69.577 Base-Backbone interact. energy: -1.470 local terms energy: -121.666011 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -209.297801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.297801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.297801 (E_RNA) where: Base-Base interactions energy: -87.798 where: short stacking energy: -69.826 Base-Backbone interact. energy: -1.459 local terms energy: -120.040391 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -219.038699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.038699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.038699 (E_RNA) where: Base-Base interactions energy: -88.423 where: short stacking energy: -56.037 Base-Backbone interact. energy: 0.834 local terms energy: -131.449966 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -196.852688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.852688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.852688 (E_RNA) where: Base-Base interactions energy: -68.943 where: short stacking energy: -62.996 Base-Backbone interact. energy: -0.524 local terms energy: -127.384869 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -23.467 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -171.867453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.867453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.867453 (E_RNA) where: Base-Base interactions energy: -50.772 where: short stacking energy: -50.321 Base-Backbone interact. energy: 1.392 local terms energy: -122.487570 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: 2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -630.410585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.410585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.410585 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -198.840 Base-Backbone interact. energy: -0.353 local terms energy: -216.784980 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -574.094659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.094659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094659 (E_RNA) where: Base-Base interactions energy: -371.348 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.086 local terms energy: -202.660431 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -60.914 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: 277 Temperature: 1.000000 Total energy: -570.848809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.848809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848809 (E_RNA) where: Base-Base interactions energy: -365.874 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.956 local terms energy: -204.018812 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -55.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -514.603042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.603042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.603042 (E_RNA) where: Base-Base interactions energy: -325.063 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.415 local terms energy: -189.125291 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -27.815 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -428.788460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.788460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.788460 (E_RNA) where: Base-Base interactions energy: -250.040 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.887 local terms energy: -177.861335 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -36.339 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -241.550483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.550483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.550483 (E_RNA) where: Base-Base interactions energy: -107.786 where: short stacking energy: -67.068 Base-Backbone interact. energy: 0.088 local terms energy: -133.852746 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -7.669 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -198.274118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.274118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.274118 (E_RNA) where: Base-Base interactions energy: -59.011 where: short stacking energy: -57.631 Base-Backbone interact. energy: 0.574 local terms energy: -139.836402 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -229.998689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.998689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.998689 (E_RNA) where: Base-Base interactions energy: -81.172 where: short stacking energy: -52.124 Base-Backbone interact. energy: -0.607 local terms energy: -148.220029 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -0.875 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -186.431500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.431500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.431500 (E_RNA) where: Base-Base interactions energy: -79.425 where: short stacking energy: -46.608 Base-Backbone interact. energy: 1.523 local terms energy: -108.529210 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: 11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -166.026252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.026252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.026252 (E_RNA) where: Base-Base interactions energy: -46.981 where: short stacking energy: -45.626 Base-Backbone interact. energy: 1.638 local terms energy: -120.683264 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: 4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -640.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.333108 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -202.248 Base-Backbone interact. energy: -0.231 local terms energy: -220.985167 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -568.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.518795 (E_RNA) where: Base-Base interactions energy: -358.219 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.173 local terms energy: -210.127141 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -570.912381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.912381 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -157.533 Base-Backbone interact. energy: 1.807 local terms energy: -201.107870 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -45.082 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: 278 Temperature: 1.050000 Total energy: -505.578366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.578366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.578366 (E_RNA) where: Base-Base interactions energy: -314.690 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.329 local terms energy: -190.558845 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -39.655 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -417.992814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.992814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.992814 (E_RNA) where: Base-Base interactions energy: -243.525 where: short stacking energy: -110.909 Base-Backbone interact. energy: -0.625 local terms energy: -173.843332 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -30.669 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -238.885789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.885789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.885789 (E_RNA) where: Base-Base interactions energy: -97.965 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.592 local terms energy: -140.329259 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -5.212 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -217.183369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.183369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.183369 (E_RNA) where: Base-Base interactions energy: -98.698 where: short stacking energy: -59.248 Base-Backbone interact. energy: 1.262 local terms energy: -119.747922 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -214.933704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.933704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.933704 (E_RNA) where: Base-Base interactions energy: -87.127 where: short stacking energy: -51.671 Base-Backbone interact. energy: -0.022 local terms energy: -127.784324 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -194.865450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.865450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.865450 (E_RNA) where: Base-Base interactions energy: -54.676 where: short stacking energy: -38.280 Base-Backbone interact. energy: -1.795 local terms energy: -138.394309 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: 9.174 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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -164.442337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.442337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.442337 (E_RNA) where: Base-Base interactions energy: -57.319 where: short stacking energy: -33.871 Base-Backbone interact. energy: -0.347 local terms energy: -106.775893 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: 5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -641.289944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.289944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.289944 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -197.289 Base-Backbone interact. energy: -0.127 local terms energy: -215.151631 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -62.381 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: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -587.046630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046630 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.275 local terms energy: -200.010845 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -566.516658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.516658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.516658 (E_RNA) where: Base-Base interactions energy: -353.939 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.411 local terms energy: -212.166226 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -51.362 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -520.011583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.011583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.011583 (E_RNA) where: Base-Base interactions energy: -330.047 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.747 local terms energy: -189.217875 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -409.020835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.020835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.020835 (E_RNA) where: Base-Base interactions energy: -244.245 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.237 local terms energy: -164.539200 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -207.924436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.924436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.924436 (E_RNA) where: Base-Base interactions energy: -69.856 where: short stacking energy: -51.516 Base-Backbone interact. energy: -0.873 local terms energy: -137.195788 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: 12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -214.278409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.278409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.278409 (E_RNA) where: Base-Base interactions energy: -89.437 where: short stacking energy: -76.485 Base-Backbone interact. energy: -0.448 local terms energy: -124.393195 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -186.483092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.483092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.483092 (E_RNA) where: Base-Base interactions energy: -60.196 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.571 local terms energy: -125.716615 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: 4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -199.403854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.403854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.403854 (E_RNA) where: Base-Base interactions energy: -70.532 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.559 local terms energy: -128.312425 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -166.209087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.209087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.209087 (E_RNA) where: Base-Base interactions energy: -58.160 where: short stacking energy: -43.728 Base-Backbone interact. energy: -0.888 local terms energy: -107.161241 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: 5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -641.334116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.334116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.334116 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -203.934 Base-Backbone interact. energy: -0.062 local terms energy: -219.855448 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -604.493757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.493757 (E_RNA) where: Base-Base interactions energy: -404.896 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.364 local terms energy: -199.233906 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -576.077299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.077299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077299 (E_RNA) where: Base-Base interactions energy: -372.942 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.162 local terms energy: -202.973817 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -516.152295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.152295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.152295 (E_RNA) where: Base-Base interactions energy: -305.109 where: short stacking energy: -139.387 Base-Backbone interact. energy: -1.036 local terms energy: -210.006546 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -409.933942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.933942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.933942 (E_RNA) where: Base-Base interactions energy: -233.172 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.736 local terms energy: -176.026017 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -253.442836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.442836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.442836 (E_RNA) where: Base-Base interactions energy: -113.253 where: short stacking energy: -84.104 Base-Backbone interact. energy: -0.269 local terms energy: -139.920469 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -210.509148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.509148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.509148 (E_RNA) where: Base-Base interactions energy: -72.257 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.330 local terms energy: -137.921879 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -210.105646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.105646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.105646 (E_RNA) where: Base-Base interactions energy: -98.574 where: short stacking energy: -45.698 Base-Backbone interact. energy: -0.922 local terms energy: -110.609664 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: 3.304 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -182.265572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.265572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.265572 (E_RNA) where: Base-Base interactions energy: -66.232 where: short stacking energy: -52.979 Base-Backbone interact. energy: 0.273 local terms energy: -116.306460 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: 0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -172.711576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.711576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.711576 (E_RNA) where: Base-Base interactions energy: -64.090 where: short stacking energy: -49.211 Base-Backbone interact. energy: -0.009 local terms energy: -108.612874 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: 2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -638.051890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.051890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.051890 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -192.722 Base-Backbone interact. energy: -1.122 local terms energy: -220.669776 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -59.262 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.551496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.551496 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.609 local terms energy: -206.022550 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -572.626432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.626432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626432 (E_RNA) where: Base-Base interactions energy: -374.967 where: short stacking energy: -184.086 Base-Backbone interact. energy: 0.278 local terms energy: -197.937168 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -538.056082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.056082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.056082 (E_RNA) where: Base-Base interactions energy: -336.984 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.362 local terms energy: -200.710457 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -48.917 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -430.888661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.888661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.888661 (E_RNA) where: Base-Base interactions energy: -244.559 where: short stacking energy: -116.268 Base-Backbone interact. energy: -1.394 local terms energy: -184.935194 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -242.181389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.181389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.181389 (E_RNA) where: Base-Base interactions energy: -98.411 where: short stacking energy: -59.241 Base-Backbone interact. energy: -1.048 local terms energy: -142.721966 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -216.651479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.651479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.651479 (E_RNA) where: Base-Base interactions energy: -86.329 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.959 local terms energy: -129.362707 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -201.183636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.183636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.183636 (E_RNA) where: Base-Base interactions energy: -76.094 where: short stacking energy: -52.043 Base-Backbone interact. energy: 0.968 local terms energy: -126.057650 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -192.427962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.427962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.427962 (E_RNA) where: Base-Base interactions energy: -61.205 where: short stacking energy: -55.686 Base-Backbone interact. energy: -1.552 local terms energy: -129.670773 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -172.903046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.903046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.903046 (E_RNA) where: Base-Base interactions energy: -56.764 where: short stacking energy: -49.771 Base-Backbone interact. energy: -0.636 local terms energy: -115.503713 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -15.828 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -603.261593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.261593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.261593 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.805 local terms energy: -202.446635 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -637.299215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.299215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.299215 (E_RNA) where: Base-Base interactions energy: -416.308 where: short stacking energy: -196.398 Base-Backbone interact. energy: -0.071 local terms energy: -220.919892 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -63.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -575.118139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118139 (E_RNA) where: Base-Base interactions energy: -360.971 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.424 local terms energy: -213.723119 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -54.894 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: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -535.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057714 (E_RNA) where: Base-Base interactions energy: -340.425 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.669 local terms energy: -193.964321 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -419.420489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.420489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.420489 (E_RNA) where: Base-Base interactions energy: -240.731 where: short stacking energy: -126.366 Base-Backbone interact. energy: 0.138 local terms energy: -178.826681 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -30.503 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -219.072371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.072371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.072371 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -64.758 Base-Backbone interact. energy: 1.145 local terms energy: -136.069839 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -228.436336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.436336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.436336 (E_RNA) where: Base-Base interactions energy: -92.500 where: short stacking energy: -62.392 Base-Backbone interact. energy: 0.687 local terms energy: -136.623309 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -194.176313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.176313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.176313 (E_RNA) where: Base-Base interactions energy: -67.238 where: short stacking energy: -50.371 Base-Backbone interact. energy: -1.972 local terms energy: -124.966958 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: 12.389 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -182.947508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.947508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.947508 (E_RNA) where: Base-Base interactions energy: -49.636 where: short stacking energy: -43.719 Base-Backbone interact. energy: 0.565 local terms energy: -133.876178 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -169.654287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.654287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.654287 (E_RNA) where: Base-Base interactions energy: -67.173 where: short stacking energy: -44.502 Base-Backbone interact. energy: -1.741 local terms energy: -100.740447 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: 11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -622.753030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.753030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.753030 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.867 local terms energy: -219.149928 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -626.503045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.503045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.503045 (E_RNA) where: Base-Base interactions energy: -412.235 where: short stacking energy: -199.658 Base-Backbone interact. energy: -0.056 local terms energy: -214.212614 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -66.382 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -587.975448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.975448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975448 (E_RNA) where: Base-Base interactions energy: -376.929 where: short stacking energy: -188.795 Base-Backbone interact. energy: 0.412 local terms energy: -211.458536 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -59.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -533.243776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.243776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.243776 (E_RNA) where: Base-Base interactions energy: -333.937 where: short stacking energy: -148.321 Base-Backbone interact. energy: -1.888 local terms energy: -197.418993 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -419.483404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.483404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.483404 (E_RNA) where: Base-Base interactions energy: -253.631 where: short stacking energy: -124.096 Base-Backbone interact. energy: -0.639 local terms energy: -165.213409 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -242.771412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.771412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.771412 (E_RNA) where: Base-Base interactions energy: -85.477 where: short stacking energy: -60.814 Base-Backbone interact. energy: -1.536 local terms energy: -155.758069 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -225.396775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.396775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.396775 (E_RNA) where: Base-Base interactions energy: -88.903 where: short stacking energy: -64.522 Base-Backbone interact. energy: -1.182 local terms energy: -135.311603 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -201.023858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.023858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.023858 (E_RNA) where: Base-Base interactions energy: -83.794 where: short stacking energy: -42.070 Base-Backbone interact. energy: 2.382 local terms energy: -119.612547 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: 5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -178.360936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.360936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.360936 (E_RNA) where: Base-Base interactions energy: -45.484 where: short stacking energy: -40.078 Base-Backbone interact. energy: -0.725 local terms energy: -132.152216 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -174.690924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.690924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.690924 (E_RNA) where: Base-Base interactions energy: -58.132 where: short stacking energy: -50.795 Base-Backbone interact. energy: -1.956 local terms energy: -114.602901 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -630.723927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.723927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.723927 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -191.236 Base-Backbone interact. energy: 1.195 local terms energy: -224.869959 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -609.850623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.850623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850623 (E_RNA) where: Base-Base interactions energy: -406.222 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.593 local terms energy: -203.036131 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -54.485 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -580.930314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930314 (E_RNA) where: Base-Base interactions energy: -370.230 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.120 local terms energy: -210.580735 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -523.696159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.696159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.696159 (E_RNA) where: Base-Base interactions energy: -332.912 where: short stacking energy: -166.979 Base-Backbone interact. energy: 2.315 local terms energy: -193.098436 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -420.644880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.644880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.644880 (E_RNA) where: Base-Base interactions energy: -250.777 where: short stacking energy: -118.861 Base-Backbone interact. energy: 2.132 local terms energy: -172.000337 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -215.805525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.805525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.805525 (E_RNA) where: Base-Base interactions energy: -70.706 where: short stacking energy: -51.193 Base-Backbone interact. energy: -0.349 local terms energy: -144.750717 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -205.718435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.718435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.718435 (E_RNA) where: Base-Base interactions energy: -90.880 where: short stacking energy: -65.903 Base-Backbone interact. energy: 1.166 local terms energy: -116.005223 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: 0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -190.058644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.058644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.058644 (E_RNA) where: Base-Base interactions energy: -60.445 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.778 local terms energy: -128.834946 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -11.298 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -182.668878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.668878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.668878 (E_RNA) where: Base-Base interactions energy: -59.008 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.431 local terms energy: -123.230333 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: 3.757 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: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -168.633734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.633734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.633734 (E_RNA) where: Base-Base interactions energy: -42.163 where: short stacking energy: -41.861 Base-Backbone interact. energy: 0.066 local terms energy: -126.537016 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: 7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -650.851824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.851824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.851824 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -200.431 Base-Backbone interact. energy: -0.022 local terms energy: -225.530289 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -69.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -611.134310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134310 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.046 local terms energy: -202.335040 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -575.900069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900069 (E_RNA) where: Base-Base interactions energy: -347.682 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.438 local terms energy: -227.779839 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -538.910025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.910025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.910025 (E_RNA) where: Base-Base interactions energy: -338.078 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.254 local terms energy: -200.578053 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -52.283 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: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -443.032072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.032072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.032072 (E_RNA) where: Base-Base interactions energy: -265.590 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.385 local terms energy: -177.057061 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -43.642 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -216.701695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.701695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.701695 (E_RNA) where: Base-Base interactions energy: -68.978 where: short stacking energy: -51.932 Base-Backbone interact. energy: -0.041 local terms energy: -147.682607 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -213.865524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.865524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.865524 (E_RNA) where: Base-Base interactions energy: -67.749 where: short stacking energy: -57.707 Base-Backbone interact. energy: -0.081 local terms energy: -146.036198 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -5.663 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -193.240478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.240478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.240478 (E_RNA) where: Base-Base interactions energy: -84.498 where: short stacking energy: -59.584 Base-Backbone interact. energy: -0.724 local terms energy: -108.017733 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -184.660836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.660836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.660836 (E_RNA) where: Base-Base interactions energy: -68.281 where: short stacking energy: -55.545 Base-Backbone interact. energy: -1.578 local terms energy: -114.801495 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -174.096105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.096105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.096105 (E_RNA) where: Base-Base interactions energy: -60.607 where: short stacking energy: -54.354 Base-Backbone interact. energy: 0.305 local terms energy: -113.794737 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: 3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -656.328346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.328346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.328346 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -215.870 Base-Backbone interact. energy: 0.371 local terms energy: -215.589574 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -32.182 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: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.637534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637534 (E_RNA) where: Base-Base interactions energy: -400.074 where: short stacking energy: -152.884 Base-Backbone interact. energy: -1.555 local terms energy: -201.008515 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -567.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.741591 (E_RNA) where: Base-Base interactions energy: -367.644 where: short stacking energy: -175.551 Base-Backbone interact. energy: -0.352 local terms energy: -199.745644 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -509.571820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.571820 (E_RNA) where: Base-Base interactions energy: -326.475 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.224 local terms energy: -182.873422 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -45.216 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -448.413276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.413276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.413276 (E_RNA) where: Base-Base interactions energy: -276.822 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.409 local terms energy: -171.183010 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -263.031898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.031898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.031898 (E_RNA) where: Base-Base interactions energy: -110.771 where: short stacking energy: -86.874 Base-Backbone interact. energy: -0.532 local terms energy: -151.729024 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -215.703625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.703625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.703625 (E_RNA) where: Base-Base interactions energy: -80.027 where: short stacking energy: -56.830 Base-Backbone interact. energy: -1.690 local terms energy: -133.985743 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -210.176322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.176322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.176322 (E_RNA) where: Base-Base interactions energy: -69.897 where: short stacking energy: -69.306 Base-Backbone interact. energy: 1.302 local terms energy: -141.581035 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -18.538 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: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -178.919528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.919528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.919528 (E_RNA) where: Base-Base interactions energy: -51.973 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.751 local terms energy: -126.194872 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -172.747154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.747154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.747154 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -45.146 Base-Backbone interact. energy: 3.052 local terms energy: -105.261596 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: 3.257 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -649.007267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.007267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.007267 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -194.382 Base-Backbone interact. energy: -0.524 local terms energy: -226.830311 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -582.934454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934454 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -182.807 Base-Backbone interact. energy: -1.084 local terms energy: -205.043003 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -62.055 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: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -575.610431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.610431 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.303 local terms energy: -197.371258 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -511.306139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.306139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.306139 (E_RNA) where: Base-Base interactions energy: -310.280 where: short stacking energy: -155.078 Base-Backbone interact. energy: 0.153 local terms energy: -201.178643 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -427.890727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.890727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.890727 (E_RNA) where: Base-Base interactions energy: -248.669 where: short stacking energy: -123.185 Base-Backbone interact. energy: -1.494 local terms energy: -177.728179 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -277.551027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.551027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.551027 (E_RNA) where: Base-Base interactions energy: -135.433 where: short stacking energy: -75.245 Base-Backbone interact. energy: -0.982 local terms energy: -141.135743 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -8.055 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -209.588520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.588520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.588520 (E_RNA) where: Base-Base interactions energy: -87.348 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.822 local terms energy: -121.418539 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: 3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -194.345806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.345806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.345806 (E_RNA) where: Base-Base interactions energy: -73.404 where: short stacking energy: -38.462 Base-Backbone interact. energy: -0.826 local terms energy: -120.115283 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: 4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -183.531686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.531686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.531686 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -56.630 Base-Backbone interact. energy: -0.963 local terms energy: -122.397860 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -161.354914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.354914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.354914 (E_RNA) where: Base-Base interactions energy: -34.361 where: short stacking energy: -26.084 Base-Backbone interact. energy: -0.867 local terms energy: -126.126569 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: 12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -640.967608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.967608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.967608 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -199.362 Base-Backbone interact. energy: -1.326 local terms energy: -225.731530 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -572.879820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879820 (E_RNA) where: Base-Base interactions energy: -366.010 where: short stacking energy: -164.649 Base-Backbone interact. energy: 0.053 local terms energy: -206.922676 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -585.107226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.107226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107226 (E_RNA) where: Base-Base interactions energy: -383.517 where: short stacking energy: -153.556 Base-Backbone interact. energy: -1.155 local terms energy: -200.436156 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -498.575261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.575261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.575261 (E_RNA) where: Base-Base interactions energy: -316.107 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.444 local terms energy: -182.024854 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -442.350959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.350959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.350959 (E_RNA) where: Base-Base interactions energy: -256.901 where: short stacking energy: -132.419 Base-Backbone interact. energy: -0.125 local terms energy: -185.325172 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -43.768 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -224.963195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.963195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.963195 (E_RNA) where: Base-Base interactions energy: -90.965 where: short stacking energy: -75.435 Base-Backbone interact. energy: 0.979 local terms energy: -134.976467 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -204.830722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.830722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.830722 (E_RNA) where: Base-Base interactions energy: -82.469 where: short stacking energy: -46.861 Base-Backbone interact. energy: 2.692 local terms energy: -125.053998 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: 1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -196.891245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.891245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.891245 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -65.816 Base-Backbone interact. energy: -0.500 local terms energy: -130.230105 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.661 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -187.639614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.639614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.639614 (E_RNA) where: Base-Base interactions energy: -54.295 where: short stacking energy: -48.703 Base-Backbone interact. energy: -1.354 local terms energy: -131.991020 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -172.880706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.880706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.880706 (E_RNA) where: Base-Base interactions energy: -63.903 where: short stacking energy: -55.790 Base-Backbone interact. energy: -0.585 local terms energy: -108.392799 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -638.392529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.392529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.392529 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -201.385 Base-Backbone interact. energy: -0.036 local terms energy: -223.595845 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -589.794919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.794919 (E_RNA) where: Base-Base interactions energy: -380.418 where: short stacking energy: -161.039 Base-Backbone interact. energy: -1.441 local terms energy: -207.935933 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -53.957 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -554.417666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.417666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.417666 (E_RNA) where: Base-Base interactions energy: -347.034 where: short stacking energy: -175.996 Base-Backbone interact. energy: 2.083 local terms energy: -209.467627 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -513.151194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.151194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.151194 (E_RNA) where: Base-Base interactions energy: -322.186 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.388 local terms energy: -190.578105 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.446 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: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -424.443962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.443962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.443962 (E_RNA) where: Base-Base interactions energy: -257.985 where: short stacking energy: -113.679 Base-Backbone interact. energy: 0.240 local terms energy: -166.699142 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -229.430785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.430785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.430785 (E_RNA) where: Base-Base interactions energy: -87.888 where: short stacking energy: -73.569 Base-Backbone interact. energy: -1.194 local terms energy: -140.348586 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -201.163479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.163479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.163479 (E_RNA) where: Base-Base interactions energy: -64.765 where: short stacking energy: -49.732 Base-Backbone interact. energy: 0.422 local terms energy: -136.820256 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: 4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -188.964009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.964009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.964009 (E_RNA) where: Base-Base interactions energy: -62.545 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.745 local terms energy: -125.673780 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: 4.512 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -177.507212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.507212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.507212 (E_RNA) where: Base-Base interactions energy: -73.175 where: short stacking energy: -61.941 Base-Backbone interact. energy: 0.477 local terms energy: -104.809387 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: 2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -173.592360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.592360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.592360 (E_RNA) where: Base-Base interactions energy: -68.294 where: short stacking energy: -60.358 Base-Backbone interact. energy: -1.128 local terms energy: -104.169940 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -641.295137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.295137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.295137 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -205.537 Base-Backbone interact. energy: -0.575 local terms energy: -223.135751 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -583.679002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.679002 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.475 local terms energy: -195.984717 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -50.673 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -554.405962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.405962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.405962 (E_RNA) where: Base-Base interactions energy: -357.875 where: short stacking energy: -175.505 Base-Backbone interact. energy: 0.610 local terms energy: -197.140807 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -505.500115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.500115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.500115 (E_RNA) where: Base-Base interactions energy: -309.011 where: short stacking energy: -148.367 Base-Backbone interact. energy: 0.052 local terms energy: -196.541113 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -441.267549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.267549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.267549 (E_RNA) where: Base-Base interactions energy: -252.499 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.044 local terms energy: -188.724582 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -243.407809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.407809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.407809 (E_RNA) where: Base-Base interactions energy: -111.117 where: short stacking energy: -62.240 Base-Backbone interact. energy: 0.049 local terms energy: -132.339695 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -6.638 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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -222.138824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.138824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.138824 (E_RNA) where: Base-Base interactions energy: -94.150 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.472 local terms energy: -127.516474 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -18.037 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -183.291829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.291829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.291829 (E_RNA) where: Base-Base interactions energy: -63.103 where: short stacking energy: -44.897 Base-Backbone interact. energy: 1.949 local terms energy: -122.137633 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: 8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -176.708086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.708086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.708086 (E_RNA) where: Base-Base interactions energy: -63.020 where: short stacking energy: -54.644 Base-Backbone interact. energy: -0.875 local terms energy: -112.812685 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -12.133 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -163.807719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.807719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.807719 (E_RNA) where: Base-Base interactions energy: -57.472 where: short stacking energy: -41.494 Base-Backbone interact. energy: 1.839 local terms energy: -108.173930 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -643.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.398041 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -200.006 Base-Backbone interact. energy: -0.175 local terms energy: -219.629388 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -585.094135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.094135 (E_RNA) where: Base-Base interactions energy: -377.337 where: short stacking energy: -182.399 Base-Backbone interact. energy: -0.048 local terms energy: -207.708736 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -58.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -576.791010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791010 (E_RNA) where: Base-Base interactions energy: -369.869 where: short stacking energy: -172.835 Base-Backbone interact. energy: -3.453 local terms energy: -203.468648 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -56.629 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -536.412100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.412100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.412100 (E_RNA) where: Base-Base interactions energy: -333.362 where: short stacking energy: -156.287 Base-Backbone interact. energy: 0.242 local terms energy: -203.291952 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -50.568 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -399.299215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.299215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.299215 (E_RNA) where: Base-Base interactions energy: -230.481 where: short stacking energy: -126.873 Base-Backbone interact. energy: 0.361 local terms energy: -169.179405 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -15.959 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -217.692019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.692019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.692019 (E_RNA) where: Base-Base interactions energy: -64.337 where: short stacking energy: -59.084 Base-Backbone interact. energy: -0.561 local terms energy: -152.794314 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -3.693 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -208.879426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.879426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.879426 (E_RNA) where: Base-Base interactions energy: -91.518 where: short stacking energy: -54.181 Base-Backbone interact. energy: 2.009 local terms energy: -119.370753 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: 8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -196.270806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.270806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.270806 (E_RNA) where: Base-Base interactions energy: -67.662 where: short stacking energy: -60.077 Base-Backbone interact. energy: 0.926 local terms energy: -129.534339 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: 0.988 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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -183.574256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.574256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.574256 (E_RNA) where: Base-Base interactions energy: -69.878 where: short stacking energy: -54.339 Base-Backbone interact. energy: 0.881 local terms energy: -114.576756 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: 3.088 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: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -171.664463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.664463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.664463 (E_RNA) where: Base-Base interactions energy: -44.486 where: short stacking energy: -43.555 Base-Backbone interact. energy: 0.087 local terms energy: -127.265304 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: 2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -658.443699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.443699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.443699 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -211.820 Base-Backbone interact. energy: 0.168 local terms energy: -225.130102 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -64.449 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: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -589.432076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432076 (E_RNA) where: Base-Base interactions energy: -380.444 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.355 local terms energy: -208.633251 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -53.523 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -561.314904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.314904 (E_RNA) where: Base-Base interactions energy: -346.131 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.225 local terms energy: -214.958877 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -510.898002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.898002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.898002 (E_RNA) where: Base-Base interactions energy: -313.126 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.122 local terms energy: -197.650385 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -426.751462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.751462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.751462 (E_RNA) where: Base-Base interactions energy: -252.988 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.275 local terms energy: -173.488572 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -213.374513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.374513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.374513 (E_RNA) where: Base-Base interactions energy: -78.857 where: short stacking energy: -78.647 Base-Backbone interact. energy: -0.251 local terms energy: -134.266460 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -227.254059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.254059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.254059 (E_RNA) where: Base-Base interactions energy: -101.571 where: short stacking energy: -61.189 Base-Backbone interact. energy: -0.351 local terms energy: -125.331326 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -195.713477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.713477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.713477 (E_RNA) where: Base-Base interactions energy: -65.562 where: short stacking energy: -57.432 Base-Backbone interact. energy: -0.417 local terms energy: -129.734752 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -4.721 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -198.507756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.507756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.507756 (E_RNA) where: Base-Base interactions energy: -77.232 where: short stacking energy: -48.451 Base-Backbone interact. energy: -0.850 local terms energy: -120.425239 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -2.459 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: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -173.236432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.236432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.236432 (E_RNA) where: Base-Base interactions energy: -39.952 where: short stacking energy: -33.542 Base-Backbone interact. energy: -0.487 local terms energy: -132.797701 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -652.967741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.967741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.967741 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -216.386 Base-Backbone interact. energy: -0.051 local terms energy: -225.341584 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -69.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -593.954811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.954811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954811 (E_RNA) where: Base-Base interactions energy: -378.237 where: short stacking energy: -190.644 Base-Backbone interact. energy: -0.655 local terms energy: -215.063128 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -36.953 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -30.985 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: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -573.802499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.802499 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.653 local terms energy: -201.166761 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -521.924992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.924992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924992 (E_RNA) where: Base-Base interactions energy: -322.958 where: short stacking energy: -175.772 Base-Backbone interact. energy: 0.225 local terms energy: -199.191723 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -428.003774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.003774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.003774 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.222 local terms energy: -192.582712 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -219.407349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.407349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.407349 (E_RNA) where: Base-Base interactions energy: -72.404 where: short stacking energy: -65.682 Base-Backbone interact. energy: -0.924 local terms energy: -146.078595 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -14.500 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -201.883999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.883999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.883999 (E_RNA) where: Base-Base interactions energy: -69.950 where: short stacking energy: -53.061 Base-Backbone interact. energy: -1.434 local terms energy: -130.499823 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: 2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -207.706135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.706135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.706135 (E_RNA) where: Base-Base interactions energy: -69.562 where: short stacking energy: -62.093 Base-Backbone interact. energy: 2.494 local terms energy: -140.637515 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -6.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -193.548759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.548759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.548759 (E_RNA) where: Base-Base interactions energy: -62.428 where: short stacking energy: -44.978 Base-Backbone interact. energy: 0.692 local terms energy: -131.812969 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -156.295062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.295062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.295062 (E_RNA) where: Base-Base interactions energy: -33.332 where: short stacking energy: -33.832 Base-Backbone interact. energy: -0.966 local terms energy: -121.996348 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: 5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -605.765960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.765960 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -195.768 Base-Backbone interact. energy: -0.397 local terms energy: -212.943523 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -643.440818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.440818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.440818 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -205.902 Base-Backbone interact. energy: 1.348 local terms energy: -223.631486 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -519.839180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.839180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.839180 (E_RNA) where: Base-Base interactions energy: -322.694 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.118 local terms energy: -197.027351 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -26.268 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: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -556.814176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.814176 (E_RNA) where: Base-Base interactions energy: -364.202 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.193 local terms energy: -192.418881 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -424.013345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.013345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.013345 (E_RNA) where: Base-Base interactions energy: -259.357 where: short stacking energy: -121.643 Base-Backbone interact. energy: 0.497 local terms energy: -165.152951 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -238.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.776422 (E_RNA) where: Base-Base interactions energy: -95.982 where: short stacking energy: -76.818 Base-Backbone interact. energy: -0.350 local terms energy: -142.444001 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -209.706043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.706043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.706043 (E_RNA) where: Base-Base interactions energy: -72.898 where: short stacking energy: -55.113 Base-Backbone interact. energy: 1.600 local terms energy: -138.407645 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -8.821 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -198.197226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.197226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.197226 (E_RNA) where: Base-Base interactions energy: -65.460 where: short stacking energy: -54.924 Base-Backbone interact. energy: -0.159 local terms energy: -132.577945 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -17.476 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: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -208.202926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.202926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.202926 (E_RNA) where: Base-Base interactions energy: -76.493 where: short stacking energy: -56.623 Base-Backbone interact. energy: -1.077 local terms energy: -130.633366 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -187.844586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.844586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.844586 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -53.440 Base-Backbone interact. energy: 5.001 local terms energy: -125.936003 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -617.257380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.257380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.257380 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -181.736 Base-Backbone interact. energy: -0.402 local terms energy: -224.892589 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -637.303455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.303455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.303455 (E_RNA) where: Base-Base interactions energy: -411.461 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.138 local terms energy: -225.704950 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -64.420 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -523.214791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.214791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.214791 (E_RNA) where: Base-Base interactions energy: -338.155 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.483 local terms energy: -184.577167 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -548.410599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.410599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410599 (E_RNA) where: Base-Base interactions energy: -346.173 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.112 local terms energy: -202.125740 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -19.938 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -439.167735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.167735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.167735 (E_RNA) where: Base-Base interactions energy: -272.369 where: short stacking energy: -131.842 Base-Backbone interact. energy: 0.707 local terms energy: -167.505684 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -234.913238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.913238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.913238 (E_RNA) where: Base-Base interactions energy: -109.389 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.464 local terms energy: -125.060829 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -209.422901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.422901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.422901 (E_RNA) where: Base-Base interactions energy: -85.689 where: short stacking energy: -63.503 Base-Backbone interact. energy: 0.441 local terms energy: -124.174740 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -188.574345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.574345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.574345 (E_RNA) where: Base-Base interactions energy: -81.391 where: short stacking energy: -48.793 Base-Backbone interact. energy: -0.523 local terms energy: -106.660104 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: 5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -179.181778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.181778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.181778 (E_RNA) where: Base-Base interactions energy: -59.910 where: short stacking energy: -43.292 Base-Backbone interact. energy: -0.276 local terms energy: -118.995756 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: 11.182 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: 295 Temperature: 1.350000 Total energy: -180.103649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.103649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.103649 (E_RNA) where: Base-Base interactions energy: -50.590 where: short stacking energy: -47.350 Base-Backbone interact. energy: -0.015 local terms energy: -129.498943 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -633.138172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.138172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.138172 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -202.240 Base-Backbone interact. energy: -0.206 local terms energy: -212.723551 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -598.256673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.256673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256673 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -183.832 Base-Backbone interact. energy: -0.319 local terms energy: -207.409966 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -57.920 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -568.110822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.110822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110822 (E_RNA) where: Base-Base interactions energy: -361.890 where: short stacking energy: -163.215 Base-Backbone interact. energy: -1.162 local terms energy: -205.058846 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -496.935083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.935083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.935083 (E_RNA) where: Base-Base interactions energy: -307.074 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.765 local terms energy: -189.096341 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -37.538 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -433.507411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.507411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.507411 (E_RNA) where: Base-Base interactions energy: -254.017 where: short stacking energy: -136.245 Base-Backbone interact. energy: 0.120 local terms energy: -179.610358 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -259.854841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.854841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.854841 (E_RNA) where: Base-Base interactions energy: -128.625 where: short stacking energy: -88.298 Base-Backbone interact. energy: -0.453 local terms energy: -130.777161 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -202.247041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.247041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.247041 (E_RNA) where: Base-Base interactions energy: -70.304 where: short stacking energy: -57.115 Base-Backbone interact. energy: -0.332 local terms energy: -131.610594 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -253.266476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.266476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.266476 (E_RNA) where: Base-Base interactions energy: -116.485 where: short stacking energy: -53.160 Base-Backbone interact. energy: -0.871 local terms energy: -135.910529 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -172.383507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.383507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.383507 (E_RNA) where: Base-Base interactions energy: -53.646 where: short stacking energy: -35.272 Base-Backbone interact. energy: 0.412 local terms energy: -119.150072 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -167.769217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.769217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.769217 (E_RNA) where: Base-Base interactions energy: -49.057 where: short stacking energy: -39.944 Base-Backbone interact. energy: -0.793 local terms energy: -117.919175 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: 4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -630.760565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.760565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.760565 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -192.632 Base-Backbone interact. energy: -1.298 local terms energy: -220.952444 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -587.190902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190902 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -175.587 Base-Backbone interact. energy: 0.657 local terms energy: -220.689417 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -37.951 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -580.781626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781626 (E_RNA) where: Base-Base interactions energy: -380.133 where: short stacking energy: -177.570 Base-Backbone interact. energy: -0.101 local terms energy: -200.547944 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -62.373 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -525.065076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.065076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.065076 (E_RNA) where: Base-Base interactions energy: -324.443 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.234 local terms energy: -200.387915 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -56.177 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -400.075040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.075040 (E_RNA) where: Base-Base interactions energy: -242.554 where: short stacking energy: -112.840 Base-Backbone interact. energy: 1.445 local terms energy: -158.966305 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -279.474433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.474433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.474433 (E_RNA) where: Base-Base interactions energy: -139.939 where: short stacking energy: -76.634 Base-Backbone interact. energy: -0.789 local terms energy: -138.746051 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -212.770171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.770171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.770171 (E_RNA) where: Base-Base interactions energy: -87.724 where: short stacking energy: -73.728 Base-Backbone interact. energy: -0.637 local terms energy: -124.409863 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -3.599 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -186.807224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.807224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.807224 (E_RNA) where: Base-Base interactions energy: -63.909 where: short stacking energy: -47.546 Base-Backbone interact. energy: 0.693 local terms energy: -123.591503 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: 1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -193.041267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.041267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.041267 (E_RNA) where: Base-Base interactions energy: -76.285 where: short stacking energy: -53.049 Base-Backbone interact. energy: -0.690 local terms energy: -116.066224 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: 1.588 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: 297 Temperature: 1.350000 Total energy: -170.491932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.491932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.491932 (E_RNA) where: Base-Base interactions energy: -55.667 where: short stacking energy: -47.102 Base-Backbone interact. energy: 0.527 local terms energy: -115.351771 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: 2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -632.537344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.537344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.537344 (E_RNA) where: Base-Base interactions energy: -421.579 where: short stacking energy: -194.313 Base-Backbone interact. energy: -0.011 local terms energy: -210.947283 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -610.505930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.505930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.505930 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -189.621 Base-Backbone interact. energy: -0.904 local terms energy: -221.616554 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -34.281 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: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -590.868555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.868555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868555 (E_RNA) where: Base-Base interactions energy: -377.212 where: short stacking energy: -182.229 Base-Backbone interact. energy: -0.048 local terms energy: -213.608016 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -523.987348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.987348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.987348 (E_RNA) where: Base-Base interactions energy: -328.887 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.143 local terms energy: -194.958033 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.079 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -383.620863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.620863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.620863 (E_RNA) where: Base-Base interactions energy: -215.313 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.255 local terms energy: -168.052643 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -30.832 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -299.333562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.333562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.333562 (E_RNA) where: Base-Base interactions energy: -130.393 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.872 local terms energy: -168.068062 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -205.060286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.060286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.060286 (E_RNA) where: Base-Base interactions energy: -74.974 where: short stacking energy: -57.563 Base-Backbone interact. energy: 2.390 local terms energy: -132.475758 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: 4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -182.350906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.350906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.350906 (E_RNA) where: Base-Base interactions energy: -61.711 where: short stacking energy: -58.143 Base-Backbone interact. energy: -1.079 local terms energy: -119.561609 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -180.260170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.260170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.260170 (E_RNA) where: Base-Base interactions energy: -48.446 where: short stacking energy: -39.291 Base-Backbone interact. energy: -1.664 local terms energy: -130.150174 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: 1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -162.372055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.372055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.372055 (E_RNA) where: Base-Base interactions energy: -32.287 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.789 local terms energy: -129.296656 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -645.157707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.157707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.157707 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -190.523 Base-Backbone interact. energy: -0.426 local terms energy: -236.716206 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -584.375693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.375693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375693 (E_RNA) where: Base-Base interactions energy: -371.080 where: short stacking energy: -170.098 Base-Backbone interact. energy: 0.153 local terms energy: -213.449321 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -58.468 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.460998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.460998 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.099 local terms energy: -221.221937 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -59.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -523.526336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.526336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526336 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.333 local terms energy: -187.320267 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -415.103834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.103834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.103834 (E_RNA) where: Base-Base interactions energy: -246.467 where: short stacking energy: -107.760 Base-Backbone interact. energy: -2.103 local terms energy: -166.533949 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -300.303294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.303294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.303294 (E_RNA) where: Base-Base interactions energy: -151.646 where: short stacking energy: -79.585 Base-Backbone interact. energy: 0.246 local terms energy: -148.903368 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -202.955241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.955241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.955241 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.407 local terms energy: -134.941158 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -189.267274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.267274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.267274 (E_RNA) where: Base-Base interactions energy: -62.166 where: short stacking energy: -55.897 Base-Backbone interact. energy: -0.709 local terms energy: -126.392113 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -182.046763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.046763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.046763 (E_RNA) where: Base-Base interactions energy: -73.209 where: short stacking energy: -62.787 Base-Backbone interact. energy: -0.280 local terms energy: -108.557297 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -16.602 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -173.073912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.073912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.073912 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -53.426 Base-Backbone interact. energy: -0.488 local terms energy: -111.980689 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 1.567 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -660.300774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.300774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.300774 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -198.595 Base-Backbone interact. energy: -0.092 local terms energy: -241.423716 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -69.954 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -599.964521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.964521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964521 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -187.421 Base-Backbone interact. energy: -0.222 local terms energy: -217.524666 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -559.375385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.375385 (E_RNA) where: Base-Base interactions energy: -344.962 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.546 local terms energy: -213.867373 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -593.678495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678495 (E_RNA) where: Base-Base interactions energy: -378.239 where: short stacking energy: -176.684 Base-Backbone interact. energy: -0.109 local terms energy: -215.330777 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -413.993210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.993210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.993210 (E_RNA) where: Base-Base interactions energy: -225.554 where: short stacking energy: -106.589 Base-Backbone interact. energy: -0.108 local terms energy: -188.331666 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -321.470211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.470211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470211 (E_RNA) where: Base-Base interactions energy: -172.486 where: short stacking energy: -94.492 Base-Backbone interact. energy: 0.186 local terms energy: -149.170266 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -14.912 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -208.765338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.765338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.765338 (E_RNA) where: Base-Base interactions energy: -79.039 where: short stacking energy: -60.745 Base-Backbone interact. energy: -0.518 local terms energy: -129.207937 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -194.507185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.507185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.507185 (E_RNA) where: Base-Base interactions energy: -70.781 where: short stacking energy: -64.342 Base-Backbone interact. energy: 0.452 local terms energy: -124.178363 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -185.241073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.241073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.241073 (E_RNA) where: Base-Base interactions energy: -56.249 where: short stacking energy: -43.718 Base-Backbone interact. energy: 2.796 local terms energy: -131.787325 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: 2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -180.292917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.292917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.292917 (E_RNA) where: Base-Base interactions energy: -51.773 where: short stacking energy: -36.867 Base-Backbone interact. energy: -0.761 local terms energy: -127.758692 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -656.221570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.221570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.221570 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -202.045 Base-Backbone interact. energy: -0.023 local terms energy: -225.725484 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -576.288807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.288807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288807 (E_RNA) where: Base-Base interactions energy: -360.607 where: short stacking energy: -180.645 Base-Backbone interact. energy: 0.601 local terms energy: -216.282097 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -581.141956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.141956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141956 (E_RNA) where: Base-Base interactions energy: -366.554 where: short stacking energy: -191.835 Base-Backbone interact. energy: -0.302 local terms energy: -214.285513 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -553.297790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297790 (E_RNA) where: Base-Base interactions energy: -346.405 where: short stacking energy: -161.980 Base-Backbone interact. energy: 0.200 local terms energy: -207.092133 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -51.827 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -421.526804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.526804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.526804 (E_RNA) where: Base-Base interactions energy: -256.654 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.345 local terms energy: -164.527345 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -32.084 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -307.056157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.056157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.056157 (E_RNA) where: Base-Base interactions energy: -157.649 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.265 local terms energy: -149.142720 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -213.847411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.847411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.847411 (E_RNA) where: Base-Base interactions energy: -71.548 where: short stacking energy: -58.250 Base-Backbone interact. energy: -0.736 local terms energy: -141.563831 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -194.320758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.320758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.320758 (E_RNA) where: Base-Base interactions energy: -74.427 where: short stacking energy: -65.522 Base-Backbone interact. energy: 0.918 local terms energy: -120.812346 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -178.032926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.032926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.032926 (E_RNA) where: Base-Base interactions energy: -57.677 where: short stacking energy: -40.466 Base-Backbone interact. energy: 0.630 local terms energy: -120.986042 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: 2.517 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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -172.606189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.606189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.606189 (E_RNA) where: Base-Base interactions energy: -57.212 where: short stacking energy: -34.889 Base-Backbone interact. energy: -1.915 local terms energy: -113.479331 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: 5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -654.153442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.153442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.153442 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -202.697 Base-Backbone interact. energy: -0.052 local terms energy: -227.911692 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -598.630665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.630665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630665 (E_RNA) where: Base-Base interactions energy: -366.487 where: short stacking energy: -184.616 Base-Backbone interact. energy: 0.964 local terms energy: -233.107724 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -568.403283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403283 (E_RNA) where: Base-Base interactions energy: -351.919 where: short stacking energy: -183.751 Base-Backbone interact. energy: -0.078 local terms energy: -216.406333 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -537.727711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.727711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727711 (E_RNA) where: Base-Base interactions energy: -357.123 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.292 local terms energy: -180.312326 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -47.945 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: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -430.695278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.695278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.695278 (E_RNA) where: Base-Base interactions energy: -256.889 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.294 local terms energy: -173.512034 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -311.588675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.588675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.588675 (E_RNA) where: Base-Base interactions energy: -148.638 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.285 local terms energy: -162.665480 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -25.581 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -202.917924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.917924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.917924 (E_RNA) where: Base-Base interactions energy: -69.211 where: short stacking energy: -53.686 Base-Backbone interact. energy: 1.406 local terms energy: -135.113370 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -192.959025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.959025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.959025 (E_RNA) where: Base-Base interactions energy: -64.579 where: short stacking energy: -49.914 Base-Backbone interact. energy: -0.277 local terms energy: -128.102226 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: 1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -170.684728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.684728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.684728 (E_RNA) where: Base-Base interactions energy: -60.941 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.493 local terms energy: -109.250201 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: 12.888 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: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -174.738902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.738902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.738902 (E_RNA) where: Base-Base interactions energy: -72.924 where: short stacking energy: -38.353 Base-Backbone interact. energy: -1.047 local terms energy: -100.767272 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: 8.803 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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -633.426547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.426547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.426547 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -189.940 Base-Backbone interact. energy: 0.838 local terms energy: -235.929942 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -599.760730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.760730 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -180.028 Base-Backbone interact. energy: -0.065 local terms energy: -205.121647 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -23.847 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: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -561.898009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898009 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.217 local terms energy: -193.973563 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -562.495587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.495587 (E_RNA) where: Base-Base interactions energy: -341.611 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.247 local terms energy: -220.637275 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -452.631318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.631318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.631318 (E_RNA) where: Base-Base interactions energy: -261.593 where: short stacking energy: -138.630 Base-Backbone interact. energy: 1.186 local terms energy: -192.224769 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.793 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: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -235.505959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.505959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.505959 (E_RNA) where: Base-Base interactions energy: -97.126 where: short stacking energy: -69.331 Base-Backbone interact. energy: 2.035 local terms energy: -140.414621 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -245.051414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.051414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.051414 (E_RNA) where: Base-Base interactions energy: -103.721 where: short stacking energy: -63.517 Base-Backbone interact. energy: -0.815 local terms energy: -140.515557 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -202.049869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.049869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.049869 (E_RNA) where: Base-Base interactions energy: -77.622 where: short stacking energy: -61.093 Base-Backbone interact. energy: -0.405 local terms energy: -124.022574 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -176.151277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.151277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.151277 (E_RNA) where: Base-Base interactions energy: -54.997 where: short stacking energy: -41.358 Base-Backbone interact. energy: -0.604 local terms energy: -120.550606 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -164.443186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.443186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.443186 (E_RNA) where: Base-Base interactions energy: -50.142 where: short stacking energy: -42.559 Base-Backbone interact. energy: 0.823 local terms energy: -115.124189 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: 4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -635.433559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.433559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.433559 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -194.692 Base-Backbone interact. energy: -1.142 local terms energy: -220.706315 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -61.536 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -597.664913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.664913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664913 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -184.256 Base-Backbone interact. energy: -0.778 local terms energy: -206.309121 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -60.211 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -558.666518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666518 (E_RNA) where: Base-Base interactions energy: -363.767 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.119 local terms energy: -194.780029 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -550.691683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691683 (E_RNA) where: Base-Base interactions energy: -348.942 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.362 local terms energy: -201.387632 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -462.885535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.885535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.885535 (E_RNA) where: Base-Base interactions energy: -281.107 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.434 local terms energy: -181.344277 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -231.644832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.644832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.644832 (E_RNA) where: Base-Base interactions energy: -96.198 where: short stacking energy: -86.224 Base-Backbone interact. energy: 1.775 local terms energy: -137.222092 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -274.919233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.919233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.919233 (E_RNA) where: Base-Base interactions energy: -116.899 where: short stacking energy: -77.817 Base-Backbone interact. energy: -0.303 local terms energy: -157.717518 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -12.346 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -199.965520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.965520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.965520 (E_RNA) where: Base-Base interactions energy: -80.648 where: short stacking energy: -62.044 Base-Backbone interact. energy: -1.308 local terms energy: -118.009346 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -181.147578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.147578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.147578 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -58.245 Base-Backbone interact. energy: -2.065 local terms energy: -107.645249 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -186.134070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.134070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.134070 (E_RNA) where: Base-Base interactions energy: -79.787 where: short stacking energy: -51.983 Base-Backbone interact. energy: 0.311 local terms energy: -106.657218 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: 12.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -641.037938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.037938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.037938 (E_RNA) where: Base-Base interactions energy: -410.905 where: short stacking energy: -211.327 Base-Backbone interact. energy: -1.346 local terms energy: -228.786639 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -590.199601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199601 (E_RNA) where: Base-Base interactions energy: -383.263 where: short stacking energy: -172.135 Base-Backbone interact. energy: 0.434 local terms energy: -207.371162 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -21.064 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -566.539571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.539571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539571 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -178.074 Base-Backbone interact. energy: -0.144 local terms energy: -212.875041 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -531.794506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794506 (E_RNA) where: Base-Base interactions energy: -348.534 where: short stacking energy: -168.797 Base-Backbone interact. energy: -0.134 local terms energy: -183.126822 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -59.441 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -435.658811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.658811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.658811 (E_RNA) where: Base-Base interactions energy: -259.069 where: short stacking energy: -119.308 Base-Backbone interact. energy: 1.524 local terms energy: -178.113595 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -221.317727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.317727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.317727 (E_RNA) where: Base-Base interactions energy: -80.791 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.705 local terms energy: -139.821178 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: 6.604 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: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -201.208031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.208031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.208031 (E_RNA) where: Base-Base interactions energy: -55.502 where: short stacking energy: -43.615 Base-Backbone interact. energy: 1.387 local terms energy: -147.093071 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -217.126832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.126832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.126832 (E_RNA) where: Base-Base interactions energy: -103.543 where: short stacking energy: -67.500 Base-Backbone interact. energy: -0.469 local terms energy: -113.115094 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -190.332464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.332464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.332464 (E_RNA) where: Base-Base interactions energy: -62.430 where: short stacking energy: -54.476 Base-Backbone interact. energy: 0.086 local terms energy: -127.988965 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -166.901716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.901716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.901716 (E_RNA) where: Base-Base interactions energy: -65.622 where: short stacking energy: -43.892 Base-Backbone interact. energy: 1.436 local terms energy: -102.715062 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: 10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -622.876029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.876029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.876029 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -179.608 Base-Backbone interact. energy: -1.571 local terms energy: -228.217500 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -621.514677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.514677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.514677 (E_RNA) where: Base-Base interactions energy: -396.343 where: short stacking energy: -200.441 Base-Backbone interact. energy: -0.173 local terms energy: -224.999108 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -555.614123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.614123 (E_RNA) where: Base-Base interactions energy: -343.788 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.018 local terms energy: -211.807688 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -517.528776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.528776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.528776 (E_RNA) where: Base-Base interactions energy: -330.725 where: short stacking energy: -160.865 Base-Backbone interact. energy: -1.234 local terms energy: -185.569539 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -435.114405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.114405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.114405 (E_RNA) where: Base-Base interactions energy: -260.937 where: short stacking energy: -121.354 Base-Backbone interact. energy: -1.008 local terms energy: -173.169649 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -31.612 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: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -225.169114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.169114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.169114 (E_RNA) where: Base-Base interactions energy: -70.762 where: short stacking energy: -57.316 Base-Backbone interact. energy: 3.148 local terms energy: -157.555331 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -205.724310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.724310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.724310 (E_RNA) where: Base-Base interactions energy: -72.438 where: short stacking energy: -57.304 Base-Backbone interact. energy: 0.584 local terms energy: -133.870637 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: 7.176 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -190.176098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.176098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.176098 (E_RNA) where: Base-Base interactions energy: -67.738 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.640 local terms energy: -121.798513 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -181.016222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.016222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.016222 (E_RNA) where: Base-Base interactions energy: -61.968 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.400 local terms energy: -118.648659 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -183.472212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.472212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.472212 (E_RNA) where: Base-Base interactions energy: -67.770 where: short stacking energy: -37.124 Base-Backbone interact. energy: -0.413 local terms energy: -115.288952 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -628.841745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.841745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.841745 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -187.740 Base-Backbone interact. energy: -0.419 local terms energy: -233.769691 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -618.281157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.281157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.281157 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -200.059 Base-Backbone interact. energy: -0.684 local terms energy: -213.726378 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -62.551 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -537.202157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.202157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.202157 (E_RNA) where: Base-Base interactions energy: -331.196 where: short stacking energy: -177.739 Base-Backbone interact. energy: -0.457 local terms energy: -205.549532 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -54.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -550.205697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.205697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.205697 (E_RNA) where: Base-Base interactions energy: -360.457 where: short stacking energy: -179.034 Base-Backbone interact. energy: -0.050 local terms energy: -189.698554 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.808 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -433.697569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.697569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.697569 (E_RNA) where: Base-Base interactions energy: -244.292 where: short stacking energy: -117.032 Base-Backbone interact. energy: -0.219 local terms energy: -189.186461 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -229.446489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.446489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.446489 (E_RNA) where: Base-Base interactions energy: -83.042 where: short stacking energy: -71.590 Base-Backbone interact. energy: -1.156 local terms energy: -145.248114 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -214.833487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.833487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.833487 (E_RNA) where: Base-Base interactions energy: -74.158 where: short stacking energy: -45.440 Base-Backbone interact. energy: -0.950 local terms energy: -139.726107 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -22.853 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -223.321566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.321566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.321566 (E_RNA) where: Base-Base interactions energy: -106.408 where: short stacking energy: -73.589 Base-Backbone interact. energy: 0.722 local terms energy: -117.634843 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -195.073216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.073216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.073216 (E_RNA) where: Base-Base interactions energy: -54.585 where: short stacking energy: -49.875 Base-Backbone interact. energy: -0.895 local terms energy: -139.593394 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -164.198830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.198830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.198830 (E_RNA) where: Base-Base interactions energy: -55.008 where: short stacking energy: -47.066 Base-Backbone interact. energy: 1.748 local terms energy: -110.939262 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: 0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -616.053078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.053078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.053078 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -192.797 Base-Backbone interact. energy: -0.479 local terms energy: -219.050709 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -61.463 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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -618.865677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.865677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.865677 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -207.476 Base-Backbone interact. energy: -0.213 local terms energy: -210.253545 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -554.287307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.287307 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -178.304 Base-Backbone interact. energy: -0.950 local terms energy: -182.098205 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -508.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.586396 (E_RNA) where: Base-Base interactions energy: -320.315 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.075 local terms energy: -188.196607 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -462.814031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.814031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.814031 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.566 local terms energy: -197.409379 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -254.293626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.293626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.293626 (E_RNA) where: Base-Base interactions energy: -109.839 where: short stacking energy: -81.972 Base-Backbone interact. energy: -1.679 local terms energy: -142.775866 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -8.385 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -214.029662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.029662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.029662 (E_RNA) where: Base-Base interactions energy: -79.557 where: short stacking energy: -62.888 Base-Backbone interact. energy: 1.418 local terms energy: -135.890573 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -200.293578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.293578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.293578 (E_RNA) where: Base-Base interactions energy: -60.375 where: short stacking energy: -58.089 Base-Backbone interact. energy: 0.458 local terms energy: -140.377294 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -181.567885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.567885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.567885 (E_RNA) where: Base-Base interactions energy: -69.677 where: short stacking energy: -41.668 Base-Backbone interact. energy: -0.877 local terms energy: -111.013854 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: 5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -182.050644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.050644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.050644 (E_RNA) where: Base-Base interactions energy: -61.415 where: short stacking energy: -52.438 Base-Backbone interact. energy: 0.384 local terms energy: -121.019202 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -598.092077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092077 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -184.090 Base-Backbone interact. energy: -0.126 local terms energy: -217.065431 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -628.391698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.391698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.391698 (E_RNA) where: Base-Base interactions energy: -410.535 where: short stacking energy: -197.849 Base-Backbone interact. energy: -0.106 local terms energy: -217.751082 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -31.728 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: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -580.030964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.030964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030964 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -176.430 Base-Backbone interact. energy: -1.162 local terms energy: -218.129718 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -524.380510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.380510 (E_RNA) where: Base-Base interactions energy: -330.023 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.428 local terms energy: -193.929307 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -48.523 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -425.984205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.984205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.984205 (E_RNA) where: Base-Base interactions energy: -260.254 where: short stacking energy: -124.054 Base-Backbone interact. energy: -0.475 local terms energy: -165.255336 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -241.760076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.760076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.760076 (E_RNA) where: Base-Base interactions energy: -95.953 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.240 local terms energy: -145.566273 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -204.350782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.350782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.350782 (E_RNA) where: Base-Base interactions energy: -68.056 where: short stacking energy: -58.644 Base-Backbone interact. energy: 0.736 local terms energy: -137.030811 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -190.084203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.084203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.084203 (E_RNA) where: Base-Base interactions energy: -67.295 where: short stacking energy: -53.614 Base-Backbone interact. energy: -0.453 local terms energy: -122.336641 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -180.567172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.567172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.567172 (E_RNA) where: Base-Base interactions energy: -54.652 where: short stacking energy: -48.904 Base-Backbone interact. energy: 3.414 local terms energy: -129.329371 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -181.665632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.665632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.665632 (E_RNA) where: Base-Base interactions energy: -70.586 where: short stacking energy: -56.002 Base-Backbone interact. energy: 3.982 local terms energy: -115.060902 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: 6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -646.257143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.257143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.257143 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -195.172 Base-Backbone interact. energy: -0.212 local terms energy: -225.966460 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -61.248 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -588.003763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.003763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003763 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -186.031 Base-Backbone interact. energy: -0.917 local terms energy: -212.259232 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -62.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -562.278930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.278930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.278930 (E_RNA) where: Base-Base interactions energy: -361.795 where: short stacking energy: -175.123 Base-Backbone interact. energy: -0.035 local terms energy: -200.448760 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -493.048917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.048917 (E_RNA) where: Base-Base interactions energy: -301.742 where: short stacking energy: -150.128 Base-Backbone interact. energy: -0.109 local terms energy: -191.197288 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -302.984931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.984931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.984931 (E_RNA) where: Base-Base interactions energy: -153.183 where: short stacking energy: -84.425 Base-Backbone interact. energy: -0.061 local terms energy: -149.741081 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -360.714846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.714846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.714846 (E_RNA) where: Base-Base interactions energy: -205.033 where: short stacking energy: -90.389 Base-Backbone interact. energy: -1.806 local terms energy: -153.876670 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -237.291115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.291115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.291115 (E_RNA) where: Base-Base interactions energy: -93.926 where: short stacking energy: -66.015 Base-Backbone interact. energy: -1.391 local terms energy: -141.973887 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: 0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -190.633961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.633961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.633961 (E_RNA) where: Base-Base interactions energy: -74.113 where: short stacking energy: -46.678 Base-Backbone interact. energy: 1.309 local terms energy: -117.829962 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -186.444837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.444837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.444837 (E_RNA) where: Base-Base interactions energy: -70.813 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.752 local terms energy: -114.879993 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: 2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -175.658048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.658048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.658048 (E_RNA) where: Base-Base interactions energy: -60.608 where: short stacking energy: -53.064 Base-Backbone interact. energy: 1.119 local terms energy: -116.169158 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -647.246573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.246573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.246573 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -192.529 Base-Backbone interact. energy: -0.419 local terms energy: -220.848967 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -597.257902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257902 (E_RNA) where: Base-Base interactions energy: -364.938 where: short stacking energy: -180.696 Base-Backbone interact. energy: -0.116 local terms energy: -232.203920 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -69.719 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -571.275091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275091 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.060 local terms energy: -212.682603 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -54.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -506.806201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.806201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.806201 (E_RNA) where: Base-Base interactions energy: -310.954 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.044 local terms energy: -195.808224 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.768 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: 311 Temperature: 1.100000 Total energy: -311.108617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.108617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.108617 (E_RNA) where: Base-Base interactions energy: -152.286 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.799 local terms energy: -158.023523 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -372.755095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.755095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.755095 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.668 local terms energy: -154.487255 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -227.821400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.821400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.821400 (E_RNA) where: Base-Base interactions energy: -93.358 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.241 local terms energy: -134.222519 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -185.764060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.764060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.764060 (E_RNA) where: Base-Base interactions energy: -65.191 where: short stacking energy: -59.695 Base-Backbone interact. energy: -0.431 local terms energy: -120.141777 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: 4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -190.960572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.960572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.960572 (E_RNA) where: Base-Base interactions energy: -80.464 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.005 local terms energy: -110.491846 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: 5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -165.507620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.507620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.507620 (E_RNA) where: Base-Base interactions energy: -64.067 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.199 local terms energy: -101.242117 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -4.875 tors. eta vs tors. theta energy: 4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -644.268904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.268904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.268904 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -187.131 Base-Backbone interact. energy: -0.352 local terms energy: -230.002765 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -583.119394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.119394 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -182.388 Base-Backbone interact. energy: -0.918 local terms energy: -211.860489 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -557.551608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.551608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551608 (E_RNA) where: Base-Base interactions energy: -354.827 where: short stacking energy: -183.921 Base-Backbone interact. energy: -0.044 local terms energy: -202.680661 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -52.432 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -483.670127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.670127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.670127 (E_RNA) where: Base-Base interactions energy: -294.622 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.049 local terms energy: -188.998929 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -411.003200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.003200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.003200 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -123.248 Base-Backbone interact. energy: -0.279 local terms energy: -167.843136 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -305.918675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.918675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.918675 (E_RNA) where: Base-Base interactions energy: -167.035 where: short stacking energy: -88.843 Base-Backbone interact. energy: 1.368 local terms energy: -140.251815 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -229.878156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.878156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.878156 (E_RNA) where: Base-Base interactions energy: -104.851 where: short stacking energy: -73.292 Base-Backbone interact. energy: -1.947 local terms energy: -123.080111 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: 2.431 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -195.363788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.363788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.363788 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -38.993 Base-Backbone interact. energy: -0.747 local terms energy: -120.745601 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: 2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -185.720845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.720845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.720845 (E_RNA) where: Base-Base interactions energy: -69.094 where: short stacking energy: -58.112 Base-Backbone interact. energy: -0.996 local terms energy: -115.630081 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -184.082149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.082149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.082149 (E_RNA) where: Base-Base interactions energy: -61.054 where: short stacking energy: -51.859 Base-Backbone interact. energy: 1.909 local terms energy: -124.936996 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -621.551552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.551552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.551552 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -193.162 Base-Backbone interact. energy: -1.344 local terms energy: -219.384563 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -61.952 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -588.680804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.680804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680804 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -183.779 Base-Backbone interact. energy: 0.365 local terms energy: -212.380529 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -561.904673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.904673 (E_RNA) where: Base-Base interactions energy: -356.194 where: short stacking energy: -183.858 Base-Backbone interact. energy: -0.238 local terms energy: -205.473423 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -507.633613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.633613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.633613 (E_RNA) where: Base-Base interactions energy: -304.761 where: short stacking energy: -150.689 Base-Backbone interact. energy: -1.038 local terms energy: -201.833849 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -398.478423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.478423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.478423 (E_RNA) where: Base-Base interactions energy: -222.844 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.478 local terms energy: -175.155964 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -314.423803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.423803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.423803 (E_RNA) where: Base-Base interactions energy: -165.352 where: short stacking energy: -82.455 Base-Backbone interact. energy: -1.732 local terms energy: -147.339519 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -12.518 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -230.510152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.510152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.510152 (E_RNA) where: Base-Base interactions energy: -102.362 where: short stacking energy: -51.572 Base-Backbone interact. energy: 0.804 local terms energy: -128.951499 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: 4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -191.348816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.348816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.348816 (E_RNA) where: Base-Base interactions energy: -54.692 where: short stacking energy: -44.875 Base-Backbone interact. energy: 3.001 local terms energy: -139.658463 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: 1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -197.140457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.140457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.140457 (E_RNA) where: Base-Base interactions energy: -70.748 where: short stacking energy: -61.587 Base-Backbone interact. energy: -0.750 local terms energy: -125.642507 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -168.712332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.712332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.712332 (E_RNA) where: Base-Base interactions energy: -60.512 where: short stacking energy: -55.968 Base-Backbone interact. energy: 1.999 local terms energy: -110.199335 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: 0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -618.206957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.206957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.206957 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -190.937 Base-Backbone interact. energy: -0.417 local terms energy: -209.775932 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -57.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -604.903333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.903333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.903333 (E_RNA) where: Base-Base interactions energy: -394.156 where: short stacking energy: -196.720 Base-Backbone interact. energy: -0.470 local terms energy: -210.277484 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -60.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -581.455268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455268 (E_RNA) where: Base-Base interactions energy: -380.246 where: short stacking energy: -178.161 Base-Backbone interact. energy: -0.379 local terms energy: -200.830448 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -59.362 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: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -512.079380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.079380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.079380 (E_RNA) where: Base-Base interactions energy: -311.927 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.316 local terms energy: -199.836458 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -57.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -409.495218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.495218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.495218 (E_RNA) where: Base-Base interactions energy: -230.855 where: short stacking energy: -126.794 Base-Backbone interact. energy: 0.744 local terms energy: -179.384049 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -295.492928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.492928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.492928 (E_RNA) where: Base-Base interactions energy: -147.530 where: short stacking energy: -76.648 Base-Backbone interact. energy: -2.233 local terms energy: -145.730036 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -3.177 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: 314 Temperature: 1.200000 Total energy: -225.427256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.427256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.427256 (E_RNA) where: Base-Base interactions energy: -98.933 where: short stacking energy: -57.657 Base-Backbone interact. energy: -1.127 local terms energy: -125.366727 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -224.892535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.892535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.892535 (E_RNA) where: Base-Base interactions energy: -91.029 where: short stacking energy: -53.240 Base-Backbone interact. energy: -0.197 local terms energy: -133.666211 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -7.700 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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -184.718921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.718921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.718921 (E_RNA) where: Base-Base interactions energy: -65.619 where: short stacking energy: -60.852 Base-Backbone interact. energy: -1.123 local terms energy: -117.976887 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: 3.519 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -171.657671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.657671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.657671 (E_RNA) where: Base-Base interactions energy: -65.827 where: short stacking energy: -62.206 Base-Backbone interact. energy: -0.687 local terms energy: -105.143290 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -635.667526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.667526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.667526 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -197.410 Base-Backbone interact. energy: -0.296 local terms energy: -219.388789 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -590.826539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826539 (E_RNA) where: Base-Base interactions energy: -369.801 where: short stacking energy: -178.734 Base-Backbone interact. energy: -0.728 local terms energy: -220.297069 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -565.400440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400440 (E_RNA) where: Base-Base interactions energy: -355.525 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.524 local terms energy: -209.351807 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -55.646 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -494.563044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.563044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.563044 (E_RNA) where: Base-Base interactions energy: -304.038 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.375 local terms energy: -190.150241 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -48.098 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -407.753377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.753377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.753377 (E_RNA) where: Base-Base interactions energy: -235.929 where: short stacking energy: -114.100 Base-Backbone interact. energy: 1.638 local terms energy: -173.462601 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -305.152150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.152150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.152150 (E_RNA) where: Base-Base interactions energy: -161.130 where: short stacking energy: -74.420 Base-Backbone interact. energy: 0.387 local terms energy: -144.408470 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -205.129617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.129617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.129617 (E_RNA) where: Base-Base interactions energy: -82.650 where: short stacking energy: -60.044 Base-Backbone interact. energy: 0.838 local terms energy: -123.317533 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -192.971523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.971523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.971523 (E_RNA) where: Base-Base interactions energy: -52.724 where: short stacking energy: -49.611 Base-Backbone interact. energy: -0.245 local terms energy: -140.001889 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -188.814870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.814870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.814870 (E_RNA) where: Base-Base interactions energy: -62.536 where: short stacking energy: -43.554 Base-Backbone interact. energy: -1.831 local terms energy: -124.447954 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: 3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -178.143884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.143884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.143884 (E_RNA) where: Base-Base interactions energy: -62.663 where: short stacking energy: -43.834 Base-Backbone interact. energy: -0.532 local terms energy: -114.948682 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: 4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -597.468941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468941 (E_RNA) where: Base-Base interactions energy: -375.518 where: short stacking energy: -178.362 Base-Backbone interact. energy: -0.571 local terms energy: -221.379665 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -53.730 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: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -615.290199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.290199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.290199 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -207.237 Base-Backbone interact. energy: -0.090 local terms energy: -204.062825 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -65.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -584.179172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179172 (E_RNA) where: Base-Base interactions energy: -372.782 where: short stacking energy: -179.734 Base-Backbone interact. energy: -0.976 local terms energy: -210.420877 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -498.650869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.650869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.650869 (E_RNA) where: Base-Base interactions energy: -320.149 where: short stacking energy: -178.504 Base-Backbone interact. energy: -0.204 local terms energy: -178.298072 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -415.899576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.899576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.899576 (E_RNA) where: Base-Base interactions energy: -242.723 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.322 local terms energy: -172.854864 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -302.950523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.950523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.950523 (E_RNA) where: Base-Base interactions energy: -157.888 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.855 local terms energy: -144.207838 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -19.945 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: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -214.640718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.640718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.640718 (E_RNA) where: Base-Base interactions energy: -91.331 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.464 local terms energy: -122.845548 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -1.942 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: 316 Temperature: 1.250000 Total energy: -203.629084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.629084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.629084 (E_RNA) where: Base-Base interactions energy: -71.272 where: short stacking energy: -43.954 Base-Backbone interact. energy: 1.615 local terms energy: -133.971835 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: 0.036 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -193.016126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.016126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.016126 (E_RNA) where: Base-Base interactions energy: -91.885 where: short stacking energy: -52.891 Base-Backbone interact. energy: -0.043 local terms energy: -101.088239 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: 6.882 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -174.143763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.143763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.143763 (E_RNA) where: Base-Base interactions energy: -50.051 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.548 local terms energy: -123.544837 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: 0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -600.099024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.099024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.099024 (E_RNA) where: Base-Base interactions energy: -378.252 where: short stacking energy: -182.434 Base-Backbone interact. energy: -0.613 local terms energy: -221.234674 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -59.306 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: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -628.303849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.303849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.303849 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -197.395 Base-Backbone interact. energy: -0.009 local terms energy: -221.175467 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -571.295413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295413 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -192.943 Base-Backbone interact. energy: -0.404 local terms energy: -205.286028 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -491.493403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493403 (E_RNA) where: Base-Base interactions energy: -319.496 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.174 local terms energy: -171.822791 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -413.380289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.380289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.380289 (E_RNA) where: Base-Base interactions energy: -234.232 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.359 local terms energy: -178.789963 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -304.308471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.308471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.308471 (E_RNA) where: Base-Base interactions energy: -142.249 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.710 local terms energy: -161.349601 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -206.026757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.026757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.026757 (E_RNA) where: Base-Base interactions energy: -76.109 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.467 local terms energy: -129.450405 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -1.852 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: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -210.086964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.086964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.086964 (E_RNA) where: Base-Base interactions energy: -86.204 where: short stacking energy: -60.816 Base-Backbone interact. energy: -0.083 local terms energy: -123.800636 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -209.775864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.775864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.775864 (E_RNA) where: Base-Base interactions energy: -75.885 where: short stacking energy: -47.195 Base-Backbone interact. energy: -1.937 local terms energy: -131.953501 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -0.304 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -171.204540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.204540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.204540 (E_RNA) where: Base-Base interactions energy: -55.347 where: short stacking energy: -42.502 Base-Backbone interact. energy: -1.504 local terms energy: -114.354228 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: 3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -649.522598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.522598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.522598 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -208.015 Base-Backbone interact. energy: -0.092 local terms energy: -237.412687 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -69.494 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.324841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324841 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -190.543 Base-Backbone interact. energy: 1.350 local terms energy: -212.153771 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -572.124049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124049 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -185.776 Base-Backbone interact. energy: 0.162 local terms energy: -204.901377 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -62.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -491.798988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.798988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.798988 (E_RNA) where: Base-Base interactions energy: -317.268 where: short stacking energy: -148.302 Base-Backbone interact. energy: 0.070 local terms energy: -174.600538 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -385.594880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.594880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.594880 (E_RNA) where: Base-Base interactions energy: -212.763 where: short stacking energy: -97.653 Base-Backbone interact. energy: -0.586 local terms energy: -172.246253 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -21.937 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: 318 Temperature: 1.150000 Total energy: -305.454488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.454488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.454488 (E_RNA) where: Base-Base interactions energy: -161.317 where: short stacking energy: -90.368 Base-Backbone interact. energy: 0.013 local terms energy: -144.150644 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -202.444562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.444562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.444562 (E_RNA) where: Base-Base interactions energy: -77.787 where: short stacking energy: -57.636 Base-Backbone interact. energy: -0.631 local terms energy: -124.025801 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: 1.494 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -187.707799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.707799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.707799 (E_RNA) where: Base-Base interactions energy: -68.194 where: short stacking energy: -44.674 Base-Backbone interact. energy: 0.118 local terms energy: -119.631813 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: 5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -209.168337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.168337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.168337 (E_RNA) where: Base-Base interactions energy: -98.660 where: short stacking energy: -64.989 Base-Backbone interact. energy: -1.154 local terms energy: -109.354725 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -188.653505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.653505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.653505 (E_RNA) where: Base-Base interactions energy: -74.008 where: short stacking energy: -63.316 Base-Backbone interact. energy: 2.100 local terms energy: -116.745263 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -644.584113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.584113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.584113 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -190.921 Base-Backbone interact. energy: -0.870 local terms energy: -220.649157 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -32.941 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: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -586.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326755 (E_RNA) where: Base-Base interactions energy: -361.862 where: short stacking energy: -184.362 Base-Backbone interact. energy: 0.380 local terms energy: -224.845245 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -550.480183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.480183 (E_RNA) where: Base-Base interactions energy: -344.628 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.396 local terms energy: -205.455823 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -44.568 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: 319 Temperature: 1.050000 Total energy: -510.106127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.106127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.106127 (E_RNA) where: Base-Base interactions energy: -308.729 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.773 local terms energy: -200.604296 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -49.716 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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -375.306120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.306120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.306120 (E_RNA) where: Base-Base interactions energy: -237.034 where: short stacking energy: -110.661 Base-Backbone interact. energy: -0.141 local terms energy: -138.131105 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -295.025667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.025667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.025667 (E_RNA) where: Base-Base interactions energy: -135.276 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.729 local terms energy: -159.020971 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -18.500 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -216.348756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.348756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.348756 (E_RNA) where: Base-Base interactions energy: -88.940 where: short stacking energy: -53.792 Base-Backbone interact. energy: 1.533 local terms energy: -128.941540 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -7.459 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: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -207.957039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.957039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.957039 (E_RNA) where: Base-Base interactions energy: -86.856 where: short stacking energy: -59.156 Base-Backbone interact. energy: 3.584 local terms energy: -124.684792 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -192.413402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.413402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.413402 (E_RNA) where: Base-Base interactions energy: -77.409 where: short stacking energy: -52.131 Base-Backbone interact. energy: -0.585 local terms energy: -114.419529 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -177.455099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.455099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.455099 (E_RNA) where: Base-Base interactions energy: -70.064 where: short stacking energy: -59.782 Base-Backbone interact. energy: 4.341 local terms energy: -111.731954 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -640.167189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.167189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.167189 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -198.367 Base-Backbone interact. energy: -0.050 local terms energy: -223.209597 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -69.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -596.296266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296266 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -178.925 Base-Backbone interact. energy: -0.377 local terms energy: -217.486099 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -63.664 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -566.981329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.981329 (E_RNA) where: Base-Base interactions energy: -361.599 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.710 local terms energy: -204.671919 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -51.414 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: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -507.082946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.082946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.082946 (E_RNA) where: Base-Base interactions energy: -311.650 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.065 local terms energy: -195.368246 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -53.268 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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -396.219565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.219565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.219565 (E_RNA) where: Base-Base interactions energy: -229.170 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.258 local terms energy: -166.791092 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -25.765 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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -271.562808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.562808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.562808 (E_RNA) where: Base-Base interactions energy: -133.158 where: short stacking energy: -75.701 Base-Backbone interact. energy: -1.434 local terms energy: -136.971170 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -258.937573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.937573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.937573 (E_RNA) where: Base-Base interactions energy: -110.047 where: short stacking energy: -74.153 Base-Backbone interact. energy: 0.054 local terms energy: -148.945082 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -207.623083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.623083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.623083 (E_RNA) where: Base-Base interactions energy: -89.000 where: short stacking energy: -53.116 Base-Backbone interact. energy: -1.655 local terms energy: -116.967949 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: 6.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -182.310342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.310342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.310342 (E_RNA) where: Base-Base interactions energy: -52.320 where: short stacking energy: -39.535 Base-Backbone interact. energy: -1.099 local terms energy: -128.891757 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -170.988959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.988959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.988959 (E_RNA) where: Base-Base interactions energy: -78.228 where: short stacking energy: -58.699 Base-Backbone interact. energy: 0.208 local terms energy: -92.968660 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: 7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -633.923472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.923472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.923472 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -191.972 Base-Backbone interact. energy: -0.423 local terms energy: -223.736981 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -608.595721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.595721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.595721 (E_RNA) where: Base-Base interactions energy: -384.966 where: short stacking energy: -180.287 Base-Backbone interact. energy: -0.201 local terms energy: -223.429195 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -567.493925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493925 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -183.127 Base-Backbone interact. energy: -0.296 local terms energy: -204.610364 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -510.716734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.716734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.716734 (E_RNA) where: Base-Base interactions energy: -320.052 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.209 local terms energy: -190.455193 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -370.393674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.393674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.393674 (E_RNA) where: Base-Base interactions energy: -201.527 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.436 local terms energy: -168.430905 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -320.637591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.637591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.637591 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -90.935 Base-Backbone interact. energy: -1.141 local terms energy: -158.564547 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -240.477655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.477655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.477655 (E_RNA) where: Base-Base interactions energy: -100.598 where: short stacking energy: -78.350 Base-Backbone interact. energy: -0.925 local terms energy: -138.955063 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -213.543241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.543241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.543241 (E_RNA) where: Base-Base interactions energy: -68.435 where: short stacking energy: -60.361 Base-Backbone interact. energy: 0.005 local terms energy: -145.112552 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -173.165851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.165851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.165851 (E_RNA) where: Base-Base interactions energy: -68.848 where: short stacking energy: -42.373 Base-Backbone interact. energy: -0.876 local terms energy: -103.441437 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.451 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: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -168.874906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.874906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.874906 (E_RNA) where: Base-Base interactions energy: -63.112 where: short stacking energy: -50.976 Base-Backbone interact. energy: 3.069 local terms energy: -108.831908 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: 1.847 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -640.104729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.104729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.104729 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -199.489 Base-Backbone interact. energy: -0.294 local terms energy: -214.627323 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -589.226869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.226869 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -189.020 Base-Backbone interact. energy: -0.318 local terms energy: -218.081579 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -61.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -570.499012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499012 (E_RNA) where: Base-Base interactions energy: -375.340 where: short stacking energy: -179.387 Base-Backbone interact. energy: -0.119 local terms energy: -195.039670 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -502.084340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.084340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.084340 (E_RNA) where: Base-Base interactions energy: -313.628 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.895 local terms energy: -187.561270 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -388.830969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.830969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.830969 (E_RNA) where: Base-Base interactions energy: -219.685 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.024 local terms energy: -169.121959 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -314.239393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.239393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.239393 (E_RNA) where: Base-Base interactions energy: -167.590 where: short stacking energy: -56.873 Base-Backbone interact. energy: -0.147 local terms energy: -146.502806 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -200.428570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.428570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.428570 (E_RNA) where: Base-Base interactions energy: -67.462 where: short stacking energy: -49.872 Base-Backbone interact. energy: -0.392 local terms energy: -132.574938 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -192.244198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.244198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.244198 (E_RNA) where: Base-Base interactions energy: -52.700 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.384 local terms energy: -139.160904 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -194.230131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.230131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.230131 (E_RNA) where: Base-Base interactions energy: -71.384 where: short stacking energy: -58.435 Base-Backbone interact. energy: 1.117 local terms energy: -123.962723 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.694 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: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -162.255135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.255135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.255135 (E_RNA) where: Base-Base interactions energy: -47.649 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.227 local terms energy: -114.378620 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -632.961535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.961535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.961535 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -201.680 Base-Backbone interact. energy: -1.384 local terms energy: -222.376055 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -63.625 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -582.069127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.069127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.069127 (E_RNA) where: Base-Base interactions energy: -366.352 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.425 local terms energy: -215.292539 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -567.536316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.536316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536316 (E_RNA) where: Base-Base interactions energy: -367.498 where: short stacking energy: -180.376 Base-Backbone interact. energy: -0.780 local terms energy: -199.258572 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -57.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -469.653937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.653937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.653937 (E_RNA) where: Base-Base interactions energy: -288.513 where: short stacking energy: -119.573 Base-Backbone interact. energy: -2.008 local terms energy: -179.132126 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -393.763397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.763397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.763397 (E_RNA) where: Base-Base interactions energy: -227.407 where: short stacking energy: -115.466 Base-Backbone interact. energy: 2.491 local terms energy: -168.847184 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -32.999 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -295.592641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.592641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.592641 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -78.345 Base-Backbone interact. energy: -0.627 local terms energy: -146.694928 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -209.917557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.917557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.917557 (E_RNA) where: Base-Base interactions energy: -81.971 where: short stacking energy: -58.625 Base-Backbone interact. energy: 0.169 local terms energy: -128.115470 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: 5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -190.553163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.553163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.553163 (E_RNA) where: Base-Base interactions energy: -67.770 where: short stacking energy: -40.229 Base-Backbone interact. energy: -0.189 local terms energy: -122.594916 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: 3.775 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: 323 Temperature: 1.300000 Total energy: -187.403726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.403726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.403726 (E_RNA) where: Base-Base interactions energy: -75.755 where: short stacking energy: -67.209 Base-Backbone interact. energy: 0.212 local terms energy: -111.861444 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -2.920 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: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -180.416183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.416183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.416183 (E_RNA) where: Base-Base interactions energy: -60.073 where: short stacking energy: -59.274 Base-Backbone interact. energy: 2.804 local terms energy: -123.146999 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -637.092162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.092162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.092162 (E_RNA) where: Base-Base interactions energy: -415.935 where: short stacking energy: -195.934 Base-Backbone interact. energy: -1.113 local terms energy: -220.043977 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -596.892173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.892173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.892173 (E_RNA) where: Base-Base interactions energy: -385.234 where: short stacking energy: -188.355 Base-Backbone interact. energy: -0.746 local terms energy: -210.912608 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -64.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -578.305898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.305898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305898 (E_RNA) where: Base-Base interactions energy: -364.873 where: short stacking energy: -177.212 Base-Backbone interact. energy: -0.354 local terms energy: -213.079261 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -516.797566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.797566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797566 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.140 local terms energy: -194.455714 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -47.363 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -398.226571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.226571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.226571 (E_RNA) where: Base-Base interactions energy: -234.670 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.301 local terms energy: -163.255490 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -311.514598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.514598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.514598 (E_RNA) where: Base-Base interactions energy: -161.467 where: short stacking energy: -92.748 Base-Backbone interact. energy: 0.582 local terms energy: -150.629647 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -209.617397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.617397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.617397 (E_RNA) where: Base-Base interactions energy: -75.145 where: short stacking energy: -60.539 Base-Backbone interact. energy: 1.086 local terms energy: -135.558731 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -183.817685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.817685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.817685 (E_RNA) where: Base-Base interactions energy: -63.447 where: short stacking energy: -49.011 Base-Backbone interact. energy: 1.729 local terms energy: -122.100493 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -0.382 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -187.895530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.895530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.895530 (E_RNA) where: Base-Base interactions energy: -63.856 where: short stacking energy: -60.767 Base-Backbone interact. energy: 0.314 local terms energy: -124.354066 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -169.084951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.084951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.084951 (E_RNA) where: Base-Base interactions energy: -47.096 where: short stacking energy: -42.467 Base-Backbone interact. energy: 0.071 local terms energy: -122.060078 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -31.024 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -634.049547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.049547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.049547 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -189.425 Base-Backbone interact. energy: -0.897 local terms energy: -222.765290 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -61.582 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -591.555289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555289 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -181.836 Base-Backbone interact. energy: -1.716 local terms energy: -217.270959 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -30.904 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: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -589.623213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.623213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623213 (E_RNA) where: Base-Base interactions energy: -382.982 where: short stacking energy: -186.441 Base-Backbone interact. energy: -1.172 local terms energy: -205.469283 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -62.594 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -515.607334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.607334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.607334 (E_RNA) where: Base-Base interactions energy: -326.214 where: short stacking energy: -162.129 Base-Backbone interact. energy: 1.349 local terms energy: -190.741667 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -390.322868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.322868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.322868 (E_RNA) where: Base-Base interactions energy: -231.429 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.593 local terms energy: -158.301113 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -325.728181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.728181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.728181 (E_RNA) where: Base-Base interactions energy: -157.772 where: short stacking energy: -103.286 Base-Backbone interact. energy: -1.176 local terms energy: -166.780575 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -202.670949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.670949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.670949 (E_RNA) where: Base-Base interactions energy: -68.035 where: short stacking energy: -49.705 Base-Backbone interact. energy: -0.190 local terms energy: -134.446106 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -0.940 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -215.133190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.133190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.133190 (E_RNA) where: Base-Base interactions energy: -86.018 where: short stacking energy: -65.963 Base-Backbone interact. energy: 0.428 local terms energy: -129.543790 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -178.345120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.345120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.345120 (E_RNA) where: Base-Base interactions energy: -63.399 where: short stacking energy: -38.793 Base-Backbone interact. energy: 0.293 local terms energy: -115.238867 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: 8.971 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -171.677225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.677225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.677225 (E_RNA) where: Base-Base interactions energy: -63.576 where: short stacking energy: -41.825 Base-Backbone interact. energy: 0.606 local terms energy: -108.707209 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -637.574413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.574413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.574413 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -196.451 Base-Backbone interact. energy: 0.390 local terms energy: -225.004320 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -595.472701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.472701 (E_RNA) where: Base-Base interactions energy: -368.494 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.691 local terms energy: -226.288131 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -57.074 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -572.684504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684504 (E_RNA) where: Base-Base interactions energy: -360.429 where: short stacking energy: -174.234 Base-Backbone interact. energy: -1.302 local terms energy: -210.952849 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -62.562 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -543.964469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.964469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964469 (E_RNA) where: Base-Base interactions energy: -354.496 where: short stacking energy: -153.975 Base-Backbone interact. energy: -1.341 local terms energy: -188.127840 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -47.636 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: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -391.816273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.816273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.816273 (E_RNA) where: Base-Base interactions energy: -230.293 where: short stacking energy: -105.902 Base-Backbone interact. energy: 0.894 local terms energy: -162.417358 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -24.215 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -286.981257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.981257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.981257 (E_RNA) where: Base-Base interactions energy: -148.272 where: short stacking energy: -81.533 Base-Backbone interact. energy: -1.002 local terms energy: -137.706745 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -210.952384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.952384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.952384 (E_RNA) where: Base-Base interactions energy: -90.339 where: short stacking energy: -71.735 Base-Backbone interact. energy: 2.755 local terms energy: -123.368059 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -197.389921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.389921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.389921 (E_RNA) where: Base-Base interactions energy: -72.118 where: short stacking energy: -56.830 Base-Backbone interact. energy: -1.145 local terms energy: -124.126531 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: 7.019 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: 326 Temperature: 1.300000 Total energy: -181.809816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.809816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.809816 (E_RNA) where: Base-Base interactions energy: -51.177 where: short stacking energy: -49.328 Base-Backbone interact. energy: -0.985 local terms energy: -129.647555 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -21.671 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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -156.936606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.936606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.936606 (E_RNA) where: Base-Base interactions energy: -51.620 where: short stacking energy: -41.642 Base-Backbone interact. energy: -0.839 local terms energy: -104.477835 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -634.568975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.568975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.568975 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -197.347 Base-Backbone interact. energy: -0.172 local terms energy: -214.460624 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -59.098 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: 327 Temperature: 0.950000 Total energy: -597.721514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.721514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721514 (E_RNA) where: Base-Base interactions energy: -371.833 where: short stacking energy: -182.632 Base-Backbone interact. energy: -0.440 local terms energy: -225.449080 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -562.342699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.342699 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.969 local terms energy: -200.724118 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -534.958540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.958540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.958540 (E_RNA) where: Base-Base interactions energy: -345.745 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.243 local terms energy: -188.970894 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -356.130307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.130307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.130307 (E_RNA) where: Base-Base interactions energy: -195.332 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.229 local terms energy: -160.568946 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -287.868892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.868892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.868892 (E_RNA) where: Base-Base interactions energy: -160.901 where: short stacking energy: -100.045 Base-Backbone interact. energy: -0.454 local terms energy: -126.513839 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -208.955497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.955497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.955497 (E_RNA) where: Base-Base interactions energy: -65.026 where: short stacking energy: -52.790 Base-Backbone interact. energy: 1.094 local terms energy: -145.024037 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: 0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -194.127774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.127774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.127774 (E_RNA) where: Base-Base interactions energy: -61.945 where: short stacking energy: -43.786 Base-Backbone interact. energy: -0.584 local terms energy: -131.598358 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: 8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -183.373868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.373868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.373868 (E_RNA) where: Base-Base interactions energy: -64.665 where: short stacking energy: -40.185 Base-Backbone interact. energy: -0.028 local terms energy: -118.681247 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: 7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -165.025125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.025125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.025125 (E_RNA) where: Base-Base interactions energy: -52.301 where: short stacking energy: -39.433 Base-Backbone interact. energy: -0.236 local terms energy: -112.489017 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: 12.651 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -651.953527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.953527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.953527 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -213.206 Base-Backbone interact. energy: -0.170 local terms energy: -231.858025 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -596.316242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.316242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316242 (E_RNA) where: Base-Base interactions energy: -382.528 where: short stacking energy: -178.057 Base-Backbone interact. energy: -1.234 local terms energy: -212.554851 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -26.678 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -579.886328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.886328 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -180.502 Base-Backbone interact. energy: -0.335 local terms energy: -211.695502 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -540.453033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.453033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453033 (E_RNA) where: Base-Base interactions energy: -330.714 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.890 local terms energy: -208.849088 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -347.153521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.153521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.153521 (E_RNA) where: Base-Base interactions energy: -198.963 where: short stacking energy: -96.130 Base-Backbone interact. energy: -1.796 local terms energy: -146.393847 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -304.305649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.305649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.305649 (E_RNA) where: Base-Base interactions energy: -160.443 where: short stacking energy: -84.317 Base-Backbone interact. energy: -1.903 local terms energy: -141.959728 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -12.203 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -230.869851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.869851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.869851 (E_RNA) where: Base-Base interactions energy: -87.407 where: short stacking energy: -68.457 Base-Backbone interact. energy: -1.208 local terms energy: -142.255398 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -8.723 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: 328 Temperature: 1.250000 Total energy: -209.058527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.058527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.058527 (E_RNA) where: Base-Base interactions energy: -80.429 where: short stacking energy: -60.697 Base-Backbone interact. energy: 1.002 local terms energy: -129.631544 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -166.172594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.172594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.172594 (E_RNA) where: Base-Base interactions energy: -36.813 where: short stacking energy: -36.906 Base-Backbone interact. energy: -1.866 local terms energy: -127.493522 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: 4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -185.756196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.756196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.756196 (E_RNA) where: Base-Base interactions energy: -56.864 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.719 local terms energy: -128.172420 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: 1.775 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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -649.733846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.733846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.733846 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -209.625 Base-Backbone interact. energy: 0.026 local terms energy: -226.654862 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -608.416670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.416670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.416670 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -182.768 Base-Backbone interact. energy: -0.257 local terms energy: -224.178467 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -554.051302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.051302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051302 (E_RNA) where: Base-Base interactions energy: -345.142 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.810 local terms energy: -208.099102 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -55.145 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: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -532.668576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.668576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.668576 (E_RNA) where: Base-Base interactions energy: -341.666 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.305 local terms energy: -190.696869 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -333.997225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.997225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.997225 (E_RNA) where: Base-Base interactions energy: -193.775 where: short stacking energy: -101.079 Base-Backbone interact. energy: 4.041 local terms energy: -144.263129 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -287.704493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.704493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.704493 (E_RNA) where: Base-Base interactions energy: -155.007 where: short stacking energy: -77.497 Base-Backbone interact. energy: 1.039 local terms energy: -133.736440 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -217.630259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.630259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.630259 (E_RNA) where: Base-Base interactions energy: -75.762 where: short stacking energy: -64.966 Base-Backbone interact. energy: 0.149 local terms energy: -142.017314 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -216.704753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.704753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.704753 (E_RNA) where: Base-Base interactions energy: -88.826 where: short stacking energy: -75.001 Base-Backbone interact. energy: -0.570 local terms energy: -127.308531 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -13.064 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: 329 Temperature: 1.300000 Total energy: -176.681080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.681080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.681080 (E_RNA) where: Base-Base interactions energy: -58.944 where: short stacking energy: -51.363 Base-Backbone interact. energy: 0.647 local terms energy: -118.384171 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -166.937269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.937269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.937269 (E_RNA) where: Base-Base interactions energy: -56.784 where: short stacking energy: -50.147 Base-Backbone interact. energy: 0.972 local terms energy: -111.125703 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: 7.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -668.334105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.334105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.334105 (E_RNA) where: Base-Base interactions energy: -444.616 where: short stacking energy: -209.071 Base-Backbone interact. energy: -0.131 local terms energy: -223.586954 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -597.721716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.721716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721716 (E_RNA) where: Base-Base interactions energy: -376.759 where: short stacking energy: -184.439 Base-Backbone interact. energy: -0.479 local terms energy: -220.483937 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -56.637 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -579.806035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806035 (E_RNA) where: Base-Base interactions energy: -367.806 where: short stacking energy: -177.230 Base-Backbone interact. energy: -0.115 local terms energy: -211.885658 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -52.367 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -536.675244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.675244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.675244 (E_RNA) where: Base-Base interactions energy: -348.497 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.263 local terms energy: -187.915664 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -314.103463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.103463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.103463 (E_RNA) where: Base-Base interactions energy: -162.430 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.439 local terms energy: -151.234804 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -289.110653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.110653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.110653 (E_RNA) where: Base-Base interactions energy: -143.946 where: short stacking energy: -84.882 Base-Backbone interact. energy: -0.206 local terms energy: -144.958733 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -19.540 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: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -217.418198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.418198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.418198 (E_RNA) where: Base-Base interactions energy: -94.434 where: short stacking energy: -63.051 Base-Backbone interact. energy: 4.027 local terms energy: -127.010777 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: 2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -207.148849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.148849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.148849 (E_RNA) where: Base-Base interactions energy: -71.456 where: short stacking energy: -50.346 Base-Backbone interact. energy: -3.119 local terms energy: -132.573607 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -187.758117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.758117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.758117 (E_RNA) where: Base-Base interactions energy: -58.260 where: short stacking energy: -36.331 Base-Backbone interact. energy: -1.398 local terms energy: -128.100409 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: 5.415 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -169.059700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.059700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.059700 (E_RNA) where: Base-Base interactions energy: -51.384 where: short stacking energy: -39.190 Base-Backbone interact. energy: -0.929 local terms energy: -116.747355 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: 9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -653.405394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.405394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.405394 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -200.653 Base-Backbone interact. energy: -0.031 local terms energy: -226.827147 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -62.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -587.311471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311471 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -190.398 Base-Backbone interact. energy: 2.168 local terms energy: -211.562578 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -64.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -576.243983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243983 (E_RNA) where: Base-Base interactions energy: -350.150 where: short stacking energy: -172.767 Base-Backbone interact. energy: 1.607 local terms energy: -227.701093 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -555.669467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.669467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.669467 (E_RNA) where: Base-Base interactions energy: -341.347 where: short stacking energy: -168.981 Base-Backbone interact. energy: 0.254 local terms energy: -214.576362 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -335.975393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.975393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.975393 (E_RNA) where: Base-Base interactions energy: -179.401 where: short stacking energy: -100.664 Base-Backbone interact. energy: 1.127 local terms energy: -157.701462 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -303.234432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.234432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.234432 (E_RNA) where: Base-Base interactions energy: -144.157 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.685 local terms energy: -158.392305 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -211.154074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.154074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.154074 (E_RNA) where: Base-Base interactions energy: -74.539 where: short stacking energy: -61.033 Base-Backbone interact. energy: -1.054 local terms energy: -135.561205 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -191.885785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.885785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.885785 (E_RNA) where: Base-Base interactions energy: -74.456 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.415 local terms energy: -117.014743 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -192.175102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.175102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.175102 (E_RNA) where: Base-Base interactions energy: -70.698 where: short stacking energy: -44.594 Base-Backbone interact. energy: 0.790 local terms energy: -122.266536 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: 0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -175.957686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.957686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.957686 (E_RNA) where: Base-Base interactions energy: -72.370 where: short stacking energy: -46.294 Base-Backbone interact. energy: 0.180 local terms energy: -103.767271 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -649.945714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.945714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.945714 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -207.185 Base-Backbone interact. energy: 0.384 local terms energy: -221.705361 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -589.941248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.941248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941248 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -194.802 Base-Backbone interact. energy: -0.505 local terms energy: -221.413536 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -66.683 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -575.458276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458276 (E_RNA) where: Base-Base interactions energy: -368.361 where: short stacking energy: -174.636 Base-Backbone interact. energy: 0.787 local terms energy: -207.884619 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -54.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -510.695241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.695241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695241 (E_RNA) where: Base-Base interactions energy: -332.649 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.037 local terms energy: -178.009565 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -354.217001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.217001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.217001 (E_RNA) where: Base-Base interactions energy: -192.666 where: short stacking energy: -114.033 Base-Backbone interact. energy: -0.291 local terms energy: -161.259593 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -295.272739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.272739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.272739 (E_RNA) where: Base-Base interactions energy: -138.936 where: short stacking energy: -77.168 Base-Backbone interact. energy: -0.671 local terms energy: -155.665089 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -199.498174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.498174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.498174 (E_RNA) where: Base-Base interactions energy: -73.369 where: short stacking energy: -47.540 Base-Backbone interact. energy: -1.432 local terms energy: -124.697991 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -212.229722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.229722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.229722 (E_RNA) where: Base-Base interactions energy: -73.175 where: short stacking energy: -63.739 Base-Backbone interact. energy: -0.758 local terms energy: -138.296873 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -169.038262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.038262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.038262 (E_RNA) where: Base-Base interactions energy: -63.093 where: short stacking energy: -40.580 Base-Backbone interact. energy: 1.113 local terms energy: -107.057752 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: 7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -173.501093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.501093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.501093 (E_RNA) where: Base-Base interactions energy: -42.020 where: short stacking energy: -42.783 Base-Backbone interact. energy: 0.018 local terms energy: -131.498776 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: 6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -644.280067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.280067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.280067 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -206.753 Base-Backbone interact. energy: -1.057 local terms energy: -218.945896 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -61.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -585.939426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.939426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.939426 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -183.146 Base-Backbone interact. energy: 0.097 local terms energy: -207.582078 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -16.429 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: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -564.030546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030546 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.173 local terms energy: -203.594897 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -56.432 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -511.266237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.266237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266237 (E_RNA) where: Base-Base interactions energy: -309.800 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.140 local terms energy: -201.326539 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -325.280218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.280218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.280218 (E_RNA) where: Base-Base interactions energy: -173.030 where: short stacking energy: -96.861 Base-Backbone interact. energy: 0.859 local terms energy: -153.109315 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -336.034688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.034688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.034688 (E_RNA) where: Base-Base interactions energy: -190.105 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.399 local terms energy: -145.531103 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -199.643621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.643621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.643621 (E_RNA) where: Base-Base interactions energy: -70.529 where: short stacking energy: -68.337 Base-Backbone interact. energy: -0.429 local terms energy: -128.685738 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -204.737401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.737401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.737401 (E_RNA) where: Base-Base interactions energy: -80.119 where: short stacking energy: -41.874 Base-Backbone interact. energy: -1.350 local terms energy: -123.268541 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: 5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -187.034371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.034371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.034371 (E_RNA) where: Base-Base interactions energy: -77.329 where: short stacking energy: -48.298 Base-Backbone interact. energy: 0.889 local terms energy: -110.594494 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: 7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -171.452224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.452224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.452224 (E_RNA) where: Base-Base interactions energy: -51.717 where: short stacking energy: -38.702 Base-Backbone interact. energy: -1.418 local terms energy: -118.317870 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: 6.128 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -643.950610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.950610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.950610 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -201.439 Base-Backbone interact. energy: 0.999 local terms energy: -228.296902 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -68.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -604.587072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.587072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587072 (E_RNA) where: Base-Base interactions energy: -398.187 where: short stacking energy: -181.097 Base-Backbone interact. energy: -0.220 local terms energy: -206.180466 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -31.614 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -585.730304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730304 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -176.046 Base-Backbone interact. energy: -0.189 local terms energy: -207.625552 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -63.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -512.991655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.991655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.991655 (E_RNA) where: Base-Base interactions energy: -318.742 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.230 local terms energy: -194.019691 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -364.866551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.866551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.866551 (E_RNA) where: Base-Base interactions energy: -190.020 where: short stacking energy: -103.005 Base-Backbone interact. energy: -0.507 local terms energy: -174.339309 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -334.605893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.605893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.605893 (E_RNA) where: Base-Base interactions energy: -162.339 where: short stacking energy: -86.137 Base-Backbone interact. energy: -2.763 local terms energy: -169.504274 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -203.413935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.413935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.413935 (E_RNA) where: Base-Base interactions energy: -76.808 where: short stacking energy: -59.066 Base-Backbone interact. energy: -0.895 local terms energy: -125.711658 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -189.978139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.978139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.978139 (E_RNA) where: Base-Base interactions energy: -61.633 where: short stacking energy: -54.852 Base-Backbone interact. energy: -0.876 local terms energy: -127.468285 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -18.848 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: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -183.033558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.033558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.033558 (E_RNA) where: Base-Base interactions energy: -51.532 where: short stacking energy: -48.036 Base-Backbone interact. energy: 0.832 local terms energy: -132.332625 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -165.417771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.417771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.417771 (E_RNA) where: Base-Base interactions energy: -55.540 where: short stacking energy: -30.727 Base-Backbone interact. energy: -0.279 local terms energy: -109.598984 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: 8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -642.347490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.347490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.347490 (E_RNA) where: Base-Base interactions energy: -412.236 where: short stacking energy: -195.837 Base-Backbone interact. energy: -1.147 local terms energy: -228.964551 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -64.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -594.491547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491547 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -194.461 Base-Backbone interact. energy: -0.121 local terms energy: -217.043241 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -69.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -549.745476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745476 (E_RNA) where: Base-Base interactions energy: -345.194 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.238 local terms energy: -204.313285 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -528.237345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.237345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.237345 (E_RNA) where: Base-Base interactions energy: -335.289 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.962 local terms energy: -191.986319 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -364.700502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.700502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.700502 (E_RNA) where: Base-Base interactions energy: -200.275 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.748 local terms energy: -163.676659 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -293.127557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.127557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.127557 (E_RNA) where: Base-Base interactions energy: -147.113 where: short stacking energy: -64.275 Base-Backbone interact. energy: -0.321 local terms energy: -145.693488 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -195.976164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.976164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.976164 (E_RNA) where: Base-Base interactions energy: -78.880 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.822 local terms energy: -116.274133 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: 8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -203.600411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.600411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.600411 (E_RNA) where: Base-Base interactions energy: -77.591 where: short stacking energy: -74.560 Base-Backbone interact. energy: 0.009 local terms energy: -126.019141 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -179.809626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.809626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.809626 (E_RNA) where: Base-Base interactions energy: -66.692 where: short stacking energy: -43.002 Base-Backbone interact. energy: -2.190 local terms energy: -110.928132 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: 5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -180.470406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.470406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.470406 (E_RNA) where: Base-Base interactions energy: -68.435 where: short stacking energy: -54.174 Base-Backbone interact. energy: -0.257 local terms energy: -111.777702 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -2.067 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -605.341064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.341064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.341064 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -198.473 Base-Backbone interact. energy: 0.115 local terms energy: -217.118108 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -60.265 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -617.496628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.496628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.496628 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -189.522 Base-Backbone interact. energy: -0.073 local terms energy: -224.422645 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -63.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -534.644638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.644638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.644638 (E_RNA) where: Base-Base interactions energy: -325.175 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.767 local terms energy: -208.702080 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -541.472495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.472495 (E_RNA) where: Base-Base interactions energy: -339.483 where: short stacking energy: -140.435 Base-Backbone interact. energy: 0.544 local terms energy: -202.533515 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -398.147537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.147537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.147537 (E_RNA) where: Base-Base interactions energy: -245.009 where: short stacking energy: -119.444 Base-Backbone interact. energy: 0.034 local terms energy: -153.172671 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -336.166560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.166560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.166560 (E_RNA) where: Base-Base interactions energy: -168.113 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.279 local terms energy: -167.774148 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -27.761 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: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -215.398069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.398069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.398069 (E_RNA) where: Base-Base interactions energy: -72.862 where: short stacking energy: -60.483 Base-Backbone interact. energy: 2.208 local terms energy: -144.744477 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -193.022618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.022618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.022618 (E_RNA) where: Base-Base interactions energy: -59.967 where: short stacking energy: -49.941 Base-Backbone interact. energy: -1.046 local terms energy: -132.009928 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -20.781 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -179.142733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.142733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.142733 (E_RNA) where: Base-Base interactions energy: -57.975 where: short stacking energy: -44.723 Base-Backbone interact. energy: 0.248 local terms energy: -121.415700 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: 0.041 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -159.888233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.888233 (E_RNA) where: Base-Base interactions energy: -53.517 where: short stacking energy: -40.687 Base-Backbone interact. energy: 5.136 local terms energy: -111.506919 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: 7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -584.346692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.346692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346692 (E_RNA) where: Base-Base interactions energy: -377.076 where: short stacking energy: -177.838 Base-Backbone interact. energy: -0.494 local terms energy: -206.777420 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -616.050353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.050353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.050353 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -189.399 Base-Backbone interact. energy: -0.218 local terms energy: -221.412936 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -62.112 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -506.898039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.898039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.898039 (E_RNA) where: Base-Base interactions energy: -304.708 where: short stacking energy: -143.090 Base-Backbone interact. energy: -0.326 local terms energy: -201.863762 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -538.528907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.528907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528907 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -174.375 Base-Backbone interact. energy: 0.059 local terms energy: -204.801154 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -366.451418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.451418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.451418 (E_RNA) where: Base-Base interactions energy: -202.960 where: short stacking energy: -107.057 Base-Backbone interact. energy: -1.291 local terms energy: -162.200857 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -338.198287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.198287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.198287 (E_RNA) where: Base-Base interactions energy: -174.224 where: short stacking energy: -102.414 Base-Backbone interact. energy: -1.047 local terms energy: -162.928001 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -226.568903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.568903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.568903 (E_RNA) where: Base-Base interactions energy: -91.949 where: short stacking energy: -54.628 Base-Backbone interact. energy: 0.171 local terms energy: -134.790537 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -185.877821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.877821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.877821 (E_RNA) where: Base-Base interactions energy: -52.397 where: short stacking energy: -26.995 Base-Backbone interact. energy: -1.194 local terms energy: -132.287132 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: 5.588 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -186.841521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.841521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.841521 (E_RNA) where: Base-Base interactions energy: -77.396 where: short stacking energy: -61.009 Base-Backbone interact. energy: 2.971 local terms energy: -112.416122 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -0.020 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -169.587405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.587405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.587405 (E_RNA) where: Base-Base interactions energy: -39.961 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.259 local terms energy: -129.367483 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -584.572176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572176 (E_RNA) where: Base-Base interactions energy: -367.301 where: short stacking energy: -184.389 Base-Backbone interact. energy: -0.306 local terms energy: -216.965548 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -639.788472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.788472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.788472 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -194.187 Base-Backbone interact. energy: -0.840 local terms energy: -222.751087 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -69.424 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -547.433074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.433074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.433074 (E_RNA) where: Base-Base interactions energy: -334.195 where: short stacking energy: -150.469 Base-Backbone interact. energy: 0.081 local terms energy: -213.319075 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -58.260 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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -504.875949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.875949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.875949 (E_RNA) where: Base-Base interactions energy: -313.124 where: short stacking energy: -152.211 Base-Backbone interact. energy: -1.014 local terms energy: -190.738689 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -354.556623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.556623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.556623 (E_RNA) where: Base-Base interactions energy: -203.620 where: short stacking energy: -116.891 Base-Backbone interact. energy: -0.551 local terms energy: -150.385483 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -323.879065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.879065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.879065 (E_RNA) where: Base-Base interactions energy: -167.737 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.522 local terms energy: -155.619962 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -217.486174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.486174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.486174 (E_RNA) where: Base-Base interactions energy: -87.426 where: short stacking energy: -56.024 Base-Backbone interact. energy: -0.530 local terms energy: -129.529747 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -187.041470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.041470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.041470 (E_RNA) where: Base-Base interactions energy: -67.103 where: short stacking energy: -64.820 Base-Backbone interact. energy: -0.228 local terms energy: -119.711155 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.675 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -186.407363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.407363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.407363 (E_RNA) where: Base-Base interactions energy: -62.739 where: short stacking energy: -37.070 Base-Backbone interact. energy: 0.017 local terms energy: -123.685078 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: 8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -162.833810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.833810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.833810 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -36.999 Base-Backbone interact. energy: -0.665 local terms energy: -116.689210 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: 5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.124315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.124315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124315 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -183.705 Base-Backbone interact. energy: -1.149 local terms energy: -224.383896 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -64.105 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -637.847928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.847928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.847928 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -193.210 Base-Backbone interact. energy: -0.192 local terms energy: -221.224778 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -558.931001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931001 (E_RNA) where: Base-Base interactions energy: -348.265 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.278 local terms energy: -210.388000 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -53.364 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -501.829122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.829122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.829122 (E_RNA) where: Base-Base interactions energy: -328.426 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.325 local terms energy: -173.078507 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -360.326199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.326199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.326199 (E_RNA) where: Base-Base interactions energy: -193.591 where: short stacking energy: -93.417 Base-Backbone interact. energy: -0.831 local terms energy: -165.904223 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -275.639353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.639353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.639353 (E_RNA) where: Base-Base interactions energy: -145.059 where: short stacking energy: -68.093 Base-Backbone interact. energy: 0.376 local terms energy: -130.956049 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -200.703838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.703838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.703838 (E_RNA) where: Base-Base interactions energy: -74.136 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.954 local terms energy: -125.614237 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -3.383 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: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -202.866711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.866711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.866711 (E_RNA) where: Base-Base interactions energy: -68.835 where: short stacking energy: -56.650 Base-Backbone interact. energy: -0.130 local terms energy: -133.900900 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -7.017 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -179.008442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.008442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.008442 (E_RNA) where: Base-Base interactions energy: -55.072 where: short stacking energy: -52.174 Base-Backbone interact. energy: 0.023 local terms energy: -123.959328 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -162.341704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.341704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.341704 (E_RNA) where: Base-Base interactions energy: -54.783 where: short stacking energy: -54.783 Base-Backbone interact. energy: -0.419 local terms energy: -107.139427 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -636.180418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.180418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.180418 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -197.265 Base-Backbone interact. energy: 1.359 local terms energy: -216.077167 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -596.011338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011338 (E_RNA) where: Base-Base interactions energy: -372.492 where: short stacking energy: -190.552 Base-Backbone interact. energy: -0.643 local terms energy: -222.876785 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -565.110635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110635 (E_RNA) where: Base-Base interactions energy: -347.943 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.509 local terms energy: -216.658053 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -501.787627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.787627 (E_RNA) where: Base-Base interactions energy: -307.777 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.672 local terms energy: -193.338312 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -359.066722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.066722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.066722 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -122.762 Base-Backbone interact. energy: -0.510 local terms energy: -158.284087 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -321.863838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.863838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.863838 (E_RNA) where: Base-Base interactions energy: -176.318 where: short stacking energy: -103.279 Base-Backbone interact. energy: 0.839 local terms energy: -146.384895 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -243.866080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.866080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.866080 (E_RNA) where: Base-Base interactions energy: -103.211 where: short stacking energy: -52.432 Base-Backbone interact. energy: 1.236 local terms energy: -141.890745 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -197.661107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.661107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.661107 (E_RNA) where: Base-Base interactions energy: -78.655 where: short stacking energy: -50.911 Base-Backbone interact. energy: -0.775 local terms energy: -118.231123 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.727 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -180.130414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.130414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.130414 (E_RNA) where: Base-Base interactions energy: -61.010 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.819 local terms energy: -118.301272 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: 9.288 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: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -173.002849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.002849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.002849 (E_RNA) where: Base-Base interactions energy: -67.444 where: short stacking energy: -37.998 Base-Backbone interact. energy: -1.366 local terms energy: -104.192557 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: 8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -645.015684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.015684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.015684 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -205.807 Base-Backbone interact. energy: -1.206 local terms energy: -221.313282 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -30.936 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: 341 Temperature: 0.950000 Total energy: -599.874189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.874189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874189 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -182.411 Base-Backbone interact. energy: -0.301 local terms energy: -211.131063 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -568.918643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918643 (E_RNA) where: Base-Base interactions energy: -358.586 where: short stacking energy: -179.220 Base-Backbone interact. energy: -0.106 local terms energy: -210.227439 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -59.111 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -511.019875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.019875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.019875 (E_RNA) where: Base-Base interactions energy: -327.807 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.025 local terms energy: -183.187546 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -350.894698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.894698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.894698 (E_RNA) where: Base-Base interactions energy: -199.151 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.243 local terms energy: -151.501139 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -319.947568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.947568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.947568 (E_RNA) where: Base-Base interactions energy: -163.653 where: short stacking energy: -102.272 Base-Backbone interact. energy: -0.544 local terms energy: -155.750762 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -269.075704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.075704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.075704 (E_RNA) where: Base-Base interactions energy: -133.104 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.535 local terms energy: -135.436311 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -26.797 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -209.621206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.621206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.621206 (E_RNA) where: Base-Base interactions energy: -75.195 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.340 local terms energy: -134.086558 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -191.661777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.661777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.661777 (E_RNA) where: Base-Base interactions energy: -60.183 where: short stacking energy: -57.334 Base-Backbone interact. energy: 0.262 local terms energy: -131.740748 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -177.771799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.771799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.771799 (E_RNA) where: Base-Base interactions energy: -58.664 where: short stacking energy: -39.302 Base-Backbone interact. energy: -1.693 local terms energy: -117.414485 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -656.357478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.357478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.357478 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -207.691 Base-Backbone interact. energy: 4.498 local terms energy: -227.897956 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -66.411 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: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -594.824241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.824241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824241 (E_RNA) where: Base-Base interactions energy: -370.602 where: short stacking energy: -181.363 Base-Backbone interact. energy: -0.008 local terms energy: -224.213792 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -525.424725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.424725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.424725 (E_RNA) where: Base-Base interactions energy: -317.895 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.096 local terms energy: -207.433900 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -52.659 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -559.505322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505322 (E_RNA) where: Base-Base interactions energy: -348.095 where: short stacking energy: -169.612 Base-Backbone interact. energy: 0.441 local terms energy: -211.851735 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -371.353793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.353793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.353793 (E_RNA) where: Base-Base interactions energy: -212.704 where: short stacking energy: -107.041 Base-Backbone interact. energy: -1.103 local terms energy: -157.546249 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -291.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.392859 (E_RNA) where: Base-Base interactions energy: -135.653 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.376 local terms energy: -155.363722 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -256.814979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.814979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.814979 (E_RNA) where: Base-Base interactions energy: -122.308 where: short stacking energy: -68.638 Base-Backbone interact. energy: -0.601 local terms energy: -133.905840 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -202.077444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.077444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.077444 (E_RNA) where: Base-Base interactions energy: -71.178 where: short stacking energy: -68.017 Base-Backbone interact. energy: -1.251 local terms energy: -129.649003 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -183.010957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.010957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.010957 (E_RNA) where: Base-Base interactions energy: -70.696 where: short stacking energy: -58.078 Base-Backbone interact. energy: -0.559 local terms energy: -111.756027 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -162.887691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.887691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.887691 (E_RNA) where: Base-Base interactions energy: -41.595 where: short stacking energy: -25.755 Base-Backbone interact. energy: -0.566 local terms energy: -120.726374 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -641.392280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.392280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.392280 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -196.710 Base-Backbone interact. energy: 0.287 local terms energy: -217.978052 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -63.920 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -530.682875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.682875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.682875 (E_RNA) where: Base-Base interactions energy: -325.795 where: short stacking energy: -160.274 Base-Backbone interact. energy: -1.496 local terms energy: -203.391413 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -32.424 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: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -573.250763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.250763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250763 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -187.862 Base-Backbone interact. energy: -0.869 local terms energy: -213.100385 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -555.046593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046593 (E_RNA) where: Base-Base interactions energy: -354.841 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.639 local terms energy: -199.565736 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -374.959226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.959226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.959226 (E_RNA) where: Base-Base interactions energy: -237.812 where: short stacking energy: -110.231 Base-Backbone interact. energy: -0.446 local terms energy: -136.701796 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -218.434778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.434778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.434778 (E_RNA) where: Base-Base interactions energy: -87.997 where: short stacking energy: -77.030 Base-Backbone interact. energy: -0.555 local terms energy: -129.883368 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -1.869 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: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -262.458981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.458981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.458981 (E_RNA) where: Base-Base interactions energy: -133.203 where: short stacking energy: -63.173 Base-Backbone interact. energy: -1.456 local terms energy: -127.799705 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -186.518453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.518453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.518453 (E_RNA) where: Base-Base interactions energy: -64.888 where: short stacking energy: -48.782 Base-Backbone interact. energy: -0.581 local terms energy: -121.049137 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -4.304 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -185.114302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.114302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.114302 (E_RNA) where: Base-Base interactions energy: -53.080 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.462 local terms energy: -131.572215 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: 3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -165.100256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.100256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.100256 (E_RNA) where: Base-Base interactions energy: -51.979 where: short stacking energy: -46.223 Base-Backbone interact. energy: 2.380 local terms energy: -115.501421 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: 4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -642.631890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.631890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.631890 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -201.283 Base-Backbone interact. energy: -1.378 local terms energy: -224.447058 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -66.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -525.864336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.864336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.864336 (E_RNA) where: Base-Base interactions energy: -311.569 where: short stacking energy: -145.210 Base-Backbone interact. energy: 1.555 local terms energy: -215.850698 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -33.290 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -592.456196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.456196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.456196 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -187.398 Base-Backbone interact. energy: -1.216 local terms energy: -206.929627 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -59.374 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -548.657774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.657774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.657774 (E_RNA) where: Base-Base interactions energy: -348.860 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.861 local terms energy: -198.936870 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -47.313 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -374.301534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.301534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.301534 (E_RNA) where: Base-Base interactions energy: -220.624 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.755 local terms energy: -152.921697 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -218.473876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.473876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.473876 (E_RNA) where: Base-Base interactions energy: -72.067 where: short stacking energy: -70.420 Base-Backbone interact. energy: -1.538 local terms energy: -144.869139 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -281.368789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.368789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.368789 (E_RNA) where: Base-Base interactions energy: -142.562 where: short stacking energy: -69.644 Base-Backbone interact. energy: -1.242 local terms energy: -137.565365 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -8.002 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: 344 Temperature: 1.250000 Total energy: -191.560858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.560858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.560858 (E_RNA) where: Base-Base interactions energy: -61.355 where: short stacking energy: -51.538 Base-Backbone interact. energy: 0.594 local terms energy: -130.800044 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -173.554843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.554843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.554843 (E_RNA) where: Base-Base interactions energy: -67.504 where: short stacking energy: -46.069 Base-Backbone interact. energy: -0.271 local terms energy: -105.779338 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -1.923 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -180.400493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.400493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.400493 (E_RNA) where: Base-Base interactions energy: -54.598 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.074 local terms energy: -125.728582 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: 3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -641.776282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.776282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.776282 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -206.391 Base-Backbone interact. energy: -0.161 local terms energy: -224.451273 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -569.562750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.562750 (E_RNA) where: Base-Base interactions energy: -367.913 where: short stacking energy: -179.322 Base-Backbone interact. energy: -0.345 local terms energy: -201.304692 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -534.009856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009856 (E_RNA) where: Base-Base interactions energy: -334.650 where: short stacking energy: -175.418 Base-Backbone interact. energy: 1.364 local terms energy: -200.724200 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -513.126773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.126773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.126773 (E_RNA) where: Base-Base interactions energy: -331.691 where: short stacking energy: -155.371 Base-Backbone interact. energy: 0.527 local terms energy: -181.963020 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -41.716 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -393.795431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.795431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.795431 (E_RNA) where: Base-Base interactions energy: -218.394 where: short stacking energy: -118.744 Base-Backbone interact. energy: -2.036 local terms energy: -173.365713 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -269.090858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.090858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.090858 (E_RNA) where: Base-Base interactions energy: -117.104 where: short stacking energy: -80.738 Base-Backbone interact. energy: -0.539 local terms energy: -151.447693 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.297 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: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -227.176129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.176129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.176129 (E_RNA) where: Base-Base interactions energy: -87.976 where: short stacking energy: -63.784 Base-Backbone interact. energy: -1.024 local terms energy: -138.176603 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -188.061507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.061507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.061507 (E_RNA) where: Base-Base interactions energy: -66.760 where: short stacking energy: -52.231 Base-Backbone interact. energy: 0.789 local terms energy: -122.090634 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: 2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -171.943016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.943016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.943016 (E_RNA) where: Base-Base interactions energy: -58.849 where: short stacking energy: -53.521 Base-Backbone interact. energy: -0.851 local terms energy: -112.242852 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 9.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -177.267781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.267781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.267781 (E_RNA) where: Base-Base interactions energy: -58.106 where: short stacking energy: -48.367 Base-Backbone interact. energy: -0.311 local terms energy: -118.850550 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -638.602491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.602491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.602491 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -192.486 Base-Backbone interact. energy: -1.197 local terms energy: -230.104587 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -64.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -580.723292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723292 (E_RNA) where: Base-Base interactions energy: -365.958 where: short stacking energy: -188.674 Base-Backbone interact. energy: -0.100 local terms energy: -214.665131 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -59.794 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -543.080111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080111 (E_RNA) where: Base-Base interactions energy: -336.829 where: short stacking energy: -162.845 Base-Backbone interact. energy: 0.009 local terms energy: -206.259591 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -497.256430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.256430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.256430 (E_RNA) where: Base-Base interactions energy: -296.714 where: short stacking energy: -161.022 Base-Backbone interact. energy: -1.210 local terms energy: -199.332343 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -352.438985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.438985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.438985 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -93.716 Base-Backbone interact. energy: 0.490 local terms energy: -149.874780 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -233.442526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.442526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.442526 (E_RNA) where: Base-Base interactions energy: -89.483 where: short stacking energy: -74.372 Base-Backbone interact. energy: -1.016 local terms energy: -142.943241 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -221.942784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.942784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.942784 (E_RNA) where: Base-Base interactions energy: -101.602 where: short stacking energy: -44.817 Base-Backbone interact. energy: 2.746 local terms energy: -123.086563 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -4.619 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: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -196.381693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.381693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.381693 (E_RNA) where: Base-Base interactions energy: -74.439 where: short stacking energy: -60.442 Base-Backbone interact. energy: -0.627 local terms energy: -121.315703 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -170.416329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.416329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.416329 (E_RNA) where: Base-Base interactions energy: -73.450 where: short stacking energy: -58.080 Base-Backbone interact. energy: -0.896 local terms energy: -96.069900 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: 2.067 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -169.560500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.560500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.560500 (E_RNA) where: Base-Base interactions energy: -60.258 where: short stacking energy: -49.428 Base-Backbone interact. energy: 0.035 local terms energy: -109.336857 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -639.784752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.784752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.784752 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -196.293 Base-Backbone interact. energy: -0.171 local terms energy: -224.428086 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -574.985011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.985011 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.120 local terms energy: -217.905102 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -59.564 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: 347 Temperature: 1.000000 Total energy: -579.863374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.863374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.863374 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -183.714 Base-Backbone interact. energy: -0.275 local terms energy: -203.119985 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -60.898 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -499.132259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.132259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.132259 (E_RNA) where: Base-Base interactions energy: -297.835 where: short stacking energy: -143.282 Base-Backbone interact. energy: -0.980 local terms energy: -200.316991 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -376.191609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.191609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.191609 (E_RNA) where: Base-Base interactions energy: -219.856 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.491 local terms energy: -155.844927 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -290.051949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.051949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.051949 (E_RNA) where: Base-Base interactions energy: -139.497 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.892 local terms energy: -149.662994 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -212.447051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.447051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.447051 (E_RNA) where: Base-Base interactions energy: -76.560 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.626 local terms energy: -135.261396 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -10.186 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -204.945501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.945501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.945501 (E_RNA) where: Base-Base interactions energy: -67.165 where: short stacking energy: -63.969 Base-Backbone interact. energy: 2.321 local terms energy: -140.101422 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.688 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -185.835184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.835184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.835184 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -41.519 Base-Backbone interact. energy: -1.781 local terms energy: -118.507845 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: 16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -210.958099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.958099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.958099 (E_RNA) where: Base-Base interactions energy: -73.375 where: short stacking energy: -62.151 Base-Backbone interact. energy: 0.234 local terms energy: -137.817760 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -639.597302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.597302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.597302 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -196.732 Base-Backbone interact. energy: -0.204 local terms energy: -215.027218 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -61.861 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -571.630130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.630130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630130 (E_RNA) where: Base-Base interactions energy: -358.199 where: short stacking energy: -180.497 Base-Backbone interact. energy: -1.283 local terms energy: -212.147594 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -56.391 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -586.530400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.530400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530400 (E_RNA) where: Base-Base interactions energy: -368.395 where: short stacking energy: -181.591 Base-Backbone interact. energy: 0.117 local terms energy: -218.251754 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -60.045 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -525.238247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.238247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.238247 (E_RNA) where: Base-Base interactions energy: -321.885 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.124 local terms energy: -203.228995 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -366.032812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.032812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.032812 (E_RNA) where: Base-Base interactions energy: -208.802 where: short stacking energy: -100.583 Base-Backbone interact. energy: 1.626 local terms energy: -158.856237 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -277.086190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.086190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.086190 (E_RNA) where: Base-Base interactions energy: -128.539 where: short stacking energy: -92.503 Base-Backbone interact. energy: 0.596 local terms energy: -149.142725 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -202.127506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.127506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.127506 (E_RNA) where: Base-Base interactions energy: -87.538 where: short stacking energy: -71.281 Base-Backbone interact. energy: 1.476 local terms energy: -116.065256 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -0.422 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -188.925810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.925810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.925810 (E_RNA) where: Base-Base interactions energy: -70.095 where: short stacking energy: -57.823 Base-Backbone interact. energy: 0.649 local terms energy: -119.479659 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -189.677773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.677773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.677773 (E_RNA) where: Base-Base interactions energy: -54.872 where: short stacking energy: -47.640 Base-Backbone interact. energy: -1.049 local terms energy: -133.756566 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: 5.455 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -177.587866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.587866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.587866 (E_RNA) where: Base-Base interactions energy: -66.576 where: short stacking energy: -54.046 Base-Backbone interact. energy: 1.212 local terms energy: -112.223841 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: 5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -658.575486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.575486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.575486 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -202.070 Base-Backbone interact. energy: 0.754 local terms energy: -229.077739 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -64.954 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: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -573.580718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580718 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -168.129 Base-Backbone interact. energy: -1.144 local terms energy: -209.472232 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -26.610 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -577.887925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887925 (E_RNA) where: Base-Base interactions energy: -359.072 where: short stacking energy: -180.838 Base-Backbone interact. energy: -0.275 local terms energy: -218.541393 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -60.659 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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -549.295821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.295821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.295821 (E_RNA) where: Base-Base interactions energy: -355.595 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.212 local terms energy: -193.488582 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -416.084551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.084551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.084551 (E_RNA) where: Base-Base interactions energy: -248.400 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.218 local terms energy: -167.466665 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -229.306979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.306979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.306979 (E_RNA) where: Base-Base interactions energy: -84.540 where: short stacking energy: -60.765 Base-Backbone interact. energy: -0.361 local terms energy: -144.405598 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -209.664052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.664052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.664052 (E_RNA) where: Base-Base interactions energy: -66.136 where: short stacking energy: -57.802 Base-Backbone interact. energy: 0.289 local terms energy: -143.817868 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -202.327064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.327064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.327064 (E_RNA) where: Base-Base interactions energy: -65.301 where: short stacking energy: -44.450 Base-Backbone interact. energy: 0.063 local terms energy: -137.088843 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -189.125086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.125086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.125086 (E_RNA) where: Base-Base interactions energy: -65.335 where: short stacking energy: -55.465 Base-Backbone interact. energy: 1.747 local terms energy: -125.537783 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -158.702203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.702203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.702203 (E_RNA) where: Base-Base interactions energy: -32.912 where: short stacking energy: -23.884 Base-Backbone interact. energy: -0.845 local terms energy: -124.944854 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: 7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -644.707368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.707368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.707368 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -193.483 Base-Backbone interact. energy: -1.449 local terms energy: -217.788466 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -579.874558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874558 (E_RNA) where: Base-Base interactions energy: -365.489 where: short stacking energy: -183.232 Base-Backbone interact. energy: -0.186 local terms energy: -214.199787 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -569.126484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126484 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -181.202 Base-Backbone interact. energy: -0.226 local terms energy: -202.734438 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -65.059 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -498.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690501 (E_RNA) where: Base-Base interactions energy: -301.466 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.825 local terms energy: -196.399869 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -374.572484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.572484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.572484 (E_RNA) where: Base-Base interactions energy: -198.797 where: short stacking energy: -87.542 Base-Backbone interact. energy: 0.185 local terms energy: -175.960368 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -226.677674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.677674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.677674 (E_RNA) where: Base-Base interactions energy: -84.915 where: short stacking energy: -78.166 Base-Backbone interact. energy: -0.190 local terms energy: -141.572674 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -10.146 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -197.936264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.936264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.936264 (E_RNA) where: Base-Base interactions energy: -70.992 where: short stacking energy: -63.507 Base-Backbone interact. energy: -0.425 local terms energy: -126.519113 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.123 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -185.089219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.089219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.089219 (E_RNA) where: Base-Base interactions energy: -65.855 where: short stacking energy: -56.852 Base-Backbone interact. energy: 1.305 local terms energy: -120.539683 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: 2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -180.957672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.957672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.957672 (E_RNA) where: Base-Base interactions energy: -60.709 where: short stacking energy: -43.404 Base-Backbone interact. energy: -1.875 local terms energy: -118.374301 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: 3.093 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: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -193.087201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.087201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.087201 (E_RNA) where: Base-Base interactions energy: -63.809 where: short stacking energy: -44.854 Base-Backbone interact. energy: -0.993 local terms energy: -128.284965 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: 5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -645.928136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.928136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.928136 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -209.187 Base-Backbone interact. energy: -0.560 local terms energy: -205.973949 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -573.784884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784884 (E_RNA) where: Base-Base interactions energy: -374.163 where: short stacking energy: -171.279 Base-Backbone interact. energy: 0.404 local terms energy: -200.025635 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -58.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -571.558920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558920 (E_RNA) where: Base-Base interactions energy: -379.159 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.489 local terms energy: -191.910963 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -53.989 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -508.224725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.224725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.224725 (E_RNA) where: Base-Base interactions energy: -299.342 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.813 local terms energy: -208.070329 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -411.907732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.907732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.907732 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.464 local terms energy: -181.821813 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -221.904818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.904818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.904818 (E_RNA) where: Base-Base interactions energy: -83.813 where: short stacking energy: -73.184 Base-Backbone interact. energy: -1.005 local terms energy: -137.087363 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -263.998303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.998303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.998303 (E_RNA) where: Base-Base interactions energy: -132.689 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.610 local terms energy: -130.698839 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -13.400 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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -192.766219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.766219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.766219 (E_RNA) where: Base-Base interactions energy: -58.934 where: short stacking energy: -55.299 Base-Backbone interact. energy: 1.269 local terms energy: -135.100774 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: 0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -165.368214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.368214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.368214 (E_RNA) where: Base-Base interactions energy: -54.238 where: short stacking energy: -34.585 Base-Backbone interact. energy: -2.208 local terms energy: -108.922657 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: 10.809 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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -163.323446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.323446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.323446 (E_RNA) where: Base-Base interactions energy: -54.610 where: short stacking energy: -53.526 Base-Backbone interact. energy: 0.663 local terms energy: -109.375961 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: 2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -604.696512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696512 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -211.061 Base-Backbone interact. energy: -0.190 local terms energy: -211.887277 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -629.676202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.676202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.676202 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -187.351 Base-Backbone interact. energy: -0.515 local terms energy: -220.286534 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -28.144 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: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -575.465819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.465819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465819 (E_RNA) where: Base-Base interactions energy: -366.148 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.879 local terms energy: -208.438766 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -55.875 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -499.901127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.901127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.901127 (E_RNA) where: Base-Base interactions energy: -313.924 where: short stacking energy: -170.125 Base-Backbone interact. energy: 0.334 local terms energy: -186.310952 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -352.067658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.067658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.067658 (E_RNA) where: Base-Base interactions energy: -184.354 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.443 local terms energy: -167.270700 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -233.703982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.703982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.703982 (E_RNA) where: Base-Base interactions energy: -94.517 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.009 local terms energy: -139.177916 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -249.880134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.880134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880134 (E_RNA) where: Base-Base interactions energy: -117.398 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.854 local terms energy: -131.628144 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -187.847496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.847496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.847496 (E_RNA) where: Base-Base interactions energy: -64.189 where: short stacking energy: -59.994 Base-Backbone interact. energy: -0.791 local terms energy: -122.867722 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -195.418303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.418303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.418303 (E_RNA) where: Base-Base interactions energy: -55.259 where: short stacking energy: -48.668 Base-Backbone interact. energy: -0.031 local terms energy: -140.128363 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -173.034268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.034268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.034268 (E_RNA) where: Base-Base interactions energy: -51.396 where: short stacking energy: -51.620 Base-Backbone interact. energy: -0.010 local terms energy: -121.628072 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -605.023113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023113 (E_RNA) where: Base-Base interactions energy: -385.554 where: short stacking energy: -190.825 Base-Backbone interact. energy: -0.488 local terms energy: -218.981896 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -56.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -606.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.729922 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -193.022 Base-Backbone interact. energy: -0.214 local terms energy: -213.291570 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -601.754111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.754111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.754111 (E_RNA) where: Base-Base interactions energy: -387.572 where: short stacking energy: -175.717 Base-Backbone interact. energy: -0.804 local terms energy: -213.378869 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -464.708558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.708558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.708558 (E_RNA) where: Base-Base interactions energy: -276.960 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.450 local terms energy: -187.298127 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -361.823603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.823603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.823603 (E_RNA) where: Base-Base interactions energy: -188.726 where: short stacking energy: -113.434 Base-Backbone interact. energy: -0.534 local terms energy: -172.563602 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -219.462274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.462274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.462274 (E_RNA) where: Base-Base interactions energy: -75.745 where: short stacking energy: -51.700 Base-Backbone interact. energy: -0.378 local terms energy: -143.339904 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -205.070395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.070395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.070395 (E_RNA) where: Base-Base interactions energy: -62.252 where: short stacking energy: -35.605 Base-Backbone interact. energy: -0.500 local terms energy: -142.318443 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -30.051 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -204.192185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.192185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.192185 (E_RNA) where: Base-Base interactions energy: -75.259 where: short stacking energy: -48.948 Base-Backbone interact. energy: 1.018 local terms energy: -129.950854 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: 2.036 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: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -180.105651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.105651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.105651 (E_RNA) where: Base-Base interactions energy: -51.773 where: short stacking energy: -47.923 Base-Backbone interact. energy: -0.307 local terms energy: -128.025388 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -160.536502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.536502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.536502 (E_RNA) where: Base-Base interactions energy: -58.879 where: short stacking energy: -43.512 Base-Backbone interact. energy: 2.737 local terms energy: -104.394340 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: 6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -602.898335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.898335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898335 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -177.566 Base-Backbone interact. energy: -0.577 local terms energy: -210.892755 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -589.871785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871785 (E_RNA) where: Base-Base interactions energy: -374.764 where: short stacking energy: -180.144 Base-Backbone interact. energy: -0.165 local terms energy: -214.942710 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -607.678470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.678470 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -194.280 Base-Backbone interact. energy: -0.009 local terms energy: -211.342956 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -473.655002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.655002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.655002 (E_RNA) where: Base-Base interactions energy: -307.328 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.236 local terms energy: -166.090902 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -404.480444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.480444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.480444 (E_RNA) where: Base-Base interactions energy: -232.325 where: short stacking energy: -112.832 Base-Backbone interact. energy: -1.512 local terms energy: -170.644217 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -225.695002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.695002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.695002 (E_RNA) where: Base-Base interactions energy: -99.331 where: short stacking energy: -88.500 Base-Backbone interact. energy: -0.297 local terms energy: -126.066805 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -225.602588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.602588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.602588 (E_RNA) where: Base-Base interactions energy: -74.876 where: short stacking energy: -59.420 Base-Backbone interact. energy: -0.556 local terms energy: -150.171065 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -189.427201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.427201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.427201 (E_RNA) where: Base-Base interactions energy: -60.695 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.637 local terms energy: -128.095363 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.041 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -176.040198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.040198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.040198 (E_RNA) where: Base-Base interactions energy: -54.571 where: short stacking energy: -54.485 Base-Backbone interact. energy: -1.002 local terms energy: -120.466864 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: 1.808 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -164.790878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.790878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.790878 (E_RNA) where: Base-Base interactions energy: -63.555 where: short stacking energy: -58.021 Base-Backbone interact. energy: 0.923 local terms energy: -102.158453 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: 3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -624.683424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.683424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.683424 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -195.818 Base-Backbone interact. energy: -0.509 local terms energy: -227.020923 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -616.518686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.518686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.518686 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -192.095 Base-Backbone interact. energy: -0.969 local terms energy: -208.768134 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -582.671203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.671203 (E_RNA) where: Base-Base interactions energy: -373.213 where: short stacking energy: -196.459 Base-Backbone interact. energy: -0.862 local terms energy: -208.595916 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -67.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -501.737211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.737211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.737211 (E_RNA) where: Base-Base interactions energy: -313.983 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.554 local terms energy: -187.199420 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -387.126165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.126165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.126165 (E_RNA) where: Base-Base interactions energy: -231.865 where: short stacking energy: -109.977 Base-Backbone interact. energy: -1.300 local terms energy: -153.960710 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -223.779533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.779533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.779533 (E_RNA) where: Base-Base interactions energy: -94.920 where: short stacking energy: -52.113 Base-Backbone interact. energy: 0.104 local terms energy: -128.963555 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: 3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -246.864366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.864366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.864366 (E_RNA) where: Base-Base interactions energy: -123.030 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.549 local terms energy: -123.285182 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -185.340866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.340866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.340866 (E_RNA) where: Base-Base interactions energy: -55.929 where: short stacking energy: -55.271 Base-Backbone interact. energy: 1.225 local terms energy: -130.636884 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -183.214508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.214508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.214508 (E_RNA) where: Base-Base interactions energy: -60.524 where: short stacking energy: -46.518 Base-Backbone interact. energy: 1.178 local terms energy: -123.868935 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: 5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -173.185875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.185875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.185875 (E_RNA) where: Base-Base interactions energy: -50.988 where: short stacking energy: -45.467 Base-Backbone interact. energy: -1.020 local terms energy: -121.178254 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -630.266451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.266451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.266451 (E_RNA) where: Base-Base interactions energy: -402.132 where: short stacking energy: -187.806 Base-Backbone interact. energy: -0.051 local terms energy: -228.082950 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -66.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -627.478062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.478062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.478062 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -205.568 Base-Backbone interact. energy: 0.729 local terms energy: -217.059089 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -566.066428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066428 (E_RNA) where: Base-Base interactions energy: -353.482 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.374 local terms energy: -212.210741 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -519.995293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.995293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.995293 (E_RNA) where: Base-Base interactions energy: -338.656 where: short stacking energy: -157.798 Base-Backbone interact. energy: 2.635 local terms energy: -183.973758 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -423.051592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.051592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.051592 (E_RNA) where: Base-Base interactions energy: -255.410 where: short stacking energy: -119.465 Base-Backbone interact. energy: 0.358 local terms energy: -168.000242 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -31.684 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: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -231.159905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.159905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.159905 (E_RNA) where: Base-Base interactions energy: -111.372 where: short stacking energy: -58.260 Base-Backbone interact. energy: -0.307 local terms energy: -119.481309 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -216.030654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.030654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.030654 (E_RNA) where: Base-Base interactions energy: -83.506 where: short stacking energy: -58.460 Base-Backbone interact. energy: -1.317 local terms energy: -131.208126 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -203.463364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.463364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.463364 (E_RNA) where: Base-Base interactions energy: -83.894 where: short stacking energy: -50.986 Base-Backbone interact. energy: -0.536 local terms energy: -119.034268 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: 7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -179.120933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.120933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.120933 (E_RNA) where: Base-Base interactions energy: -63.142 where: short stacking energy: -36.739 Base-Backbone interact. energy: -1.673 local terms energy: -114.306561 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: 10.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -169.542699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.542699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.542699 (E_RNA) where: Base-Base interactions energy: -57.075 where: short stacking energy: -46.461 Base-Backbone interact. energy: -1.108 local terms energy: -111.359142 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -622.169103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.169103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.169103 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -200.959 Base-Backbone interact. energy: -0.145 local terms energy: -213.189768 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -61.295 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -623.860015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.860015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.860015 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -196.426 Base-Backbone interact. energy: -0.833 local terms energy: -213.737064 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -552.734030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.734030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.734030 (E_RNA) where: Base-Base interactions energy: -349.404 where: short stacking energy: -152.554 Base-Backbone interact. energy: 0.018 local terms energy: -203.348254 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -532.246586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.246586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.246586 (E_RNA) where: Base-Base interactions energy: -337.722 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.419 local terms energy: -194.106203 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.920 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: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -402.727774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.727774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.727774 (E_RNA) where: Base-Base interactions energy: -248.977 where: short stacking energy: -126.720 Base-Backbone interact. energy: -0.996 local terms energy: -152.754402 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -234.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.991821 (E_RNA) where: Base-Base interactions energy: -91.610 where: short stacking energy: -72.316 Base-Backbone interact. energy: -0.540 local terms energy: -142.841616 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -202.445943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.445943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.445943 (E_RNA) where: Base-Base interactions energy: -84.979 where: short stacking energy: -68.754 Base-Backbone interact. energy: -0.687 local terms energy: -116.780056 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -202.203578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.203578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.203578 (E_RNA) where: Base-Base interactions energy: -93.669 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.561 local terms energy: -107.973514 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -190.041498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.041498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.041498 (E_RNA) where: Base-Base interactions energy: -74.836 where: short stacking energy: -54.050 Base-Backbone interact. energy: -0.464 local terms energy: -114.741544 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: 10.542 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: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -164.322682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.322682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.322682 (E_RNA) where: Base-Base interactions energy: -48.905 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.626 local terms energy: -114.791698 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: 6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -637.509730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.509730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.509730 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -176.763 Base-Backbone interact. energy: -0.068 local terms energy: -226.524949 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.354970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354970 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -187.716 Base-Backbone interact. energy: -1.081 local terms energy: -218.122870 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -590.407333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.407333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407333 (E_RNA) where: Base-Base interactions energy: -377.313 where: short stacking energy: -193.843 Base-Backbone interact. energy: -0.478 local terms energy: -212.616082 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -68.858 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -514.522062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.522062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.522062 (E_RNA) where: Base-Base interactions energy: -308.388 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.348 local terms energy: -205.785377 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -357.407076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.407076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.407076 (E_RNA) where: Base-Base interactions energy: -202.284 where: short stacking energy: -84.642 Base-Backbone interact. energy: -0.392 local terms energy: -154.731026 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -238.149812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.149812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.149812 (E_RNA) where: Base-Base interactions energy: -98.613 where: short stacking energy: -82.238 Base-Backbone interact. energy: 2.928 local terms energy: -142.464475 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -200.115769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.115769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.115769 (E_RNA) where: Base-Base interactions energy: -64.900 where: short stacking energy: -61.719 Base-Backbone interact. energy: 0.290 local terms energy: -135.505314 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -204.592887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.592887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.592887 (E_RNA) where: Base-Base interactions energy: -85.978 where: short stacking energy: -41.899 Base-Backbone interact. energy: -2.560 local terms energy: -116.055322 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: 2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -185.142471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.142471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.142471 (E_RNA) where: Base-Base interactions energy: -72.954 where: short stacking energy: -62.358 Base-Backbone interact. energy: 0.991 local terms energy: -113.179019 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -179.690356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.690356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.690356 (E_RNA) where: Base-Base interactions energy: -66.259 where: short stacking energy: -34.623 Base-Backbone interact. energy: -1.871 local terms energy: -111.560289 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: 11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -648.068977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.068977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.068977 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -195.267 Base-Backbone interact. energy: -0.659 local terms energy: -222.852100 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -66.544 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: 359 Temperature: 0.950000 Total energy: -596.968239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.968239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.968239 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -181.365 Base-Backbone interact. energy: 0.052 local terms energy: -219.320719 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -532.261275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.261275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.261275 (E_RNA) where: Base-Base interactions energy: -352.097 where: short stacking energy: -155.792 Base-Backbone interact. energy: 0.228 local terms energy: -180.391901 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -522.358701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.358701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.358701 (E_RNA) where: Base-Base interactions energy: -333.027 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.124 local terms energy: -189.207321 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -354.738075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.738075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.738075 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -106.553 Base-Backbone interact. energy: -0.603 local terms energy: -154.009764 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -267.263153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.263153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.263153 (E_RNA) where: Base-Base interactions energy: -142.069 where: short stacking energy: -74.925 Base-Backbone interact. energy: -1.297 local terms energy: -123.896924 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: 0.148 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -222.686311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.686311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.686311 (E_RNA) where: Base-Base interactions energy: -80.937 where: short stacking energy: -68.100 Base-Backbone interact. energy: -0.323 local terms energy: -141.426019 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -235.518471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.518471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.518471 (E_RNA) where: Base-Base interactions energy: -94.021 where: short stacking energy: -57.114 Base-Backbone interact. energy: 0.034 local terms energy: -141.531447 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -12.623 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -188.294961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.294961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.294961 (E_RNA) where: Base-Base interactions energy: -71.924 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.728 local terms energy: -115.643525 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -188.964212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.964212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.964212 (E_RNA) where: Base-Base interactions energy: -85.330 where: short stacking energy: -54.997 Base-Backbone interact. energy: -0.328 local terms energy: -103.305801 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -613.000955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.000955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.000955 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -199.262 Base-Backbone interact. energy: 0.105 local terms energy: -222.863028 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -61.779 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: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -614.173406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173406 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -202.250 Base-Backbone interact. energy: 0.094 local terms energy: -206.436807 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -538.698327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.698327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.698327 (E_RNA) where: Base-Base interactions energy: -343.088 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.854 local terms energy: -194.757160 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -486.825313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.825313 (E_RNA) where: Base-Base interactions energy: -306.319 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.316 local terms energy: -180.190193 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -416.953816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.953816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.953816 (E_RNA) where: Base-Base interactions energy: -249.912 where: short stacking energy: -119.522 Base-Backbone interact. energy: 0.223 local terms energy: -167.265346 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -30.298 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -245.773682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.773682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.773682 (E_RNA) where: Base-Base interactions energy: -109.346 where: short stacking energy: -70.363 Base-Backbone interact. energy: -2.381 local terms energy: -134.046023 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -228.820501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.820501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.820501 (E_RNA) where: Base-Base interactions energy: -80.874 where: short stacking energy: -69.157 Base-Backbone interact. energy: 2.537 local terms energy: -150.483420 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -197.874547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.874547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.874547 (E_RNA) where: Base-Base interactions energy: -67.258 where: short stacking energy: -57.110 Base-Backbone interact. energy: 0.823 local terms energy: -131.439173 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -175.339818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.339818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.339818 (E_RNA) where: Base-Base interactions energy: -52.824 where: short stacking energy: -32.699 Base-Backbone interact. energy: -1.609 local terms energy: -120.906792 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: 7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -183.405910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.405910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.405910 (E_RNA) where: Base-Base interactions energy: -77.903 where: short stacking energy: -55.991 Base-Backbone interact. energy: 5.874 local terms energy: -111.376620 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -608.244357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.244357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.244357 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -193.817 Base-Backbone interact. energy: -0.757 local terms energy: -219.691960 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -599.811625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811625 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -176.021 Base-Backbone interact. energy: -1.220 local terms energy: -208.600794 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -57.168 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -550.594608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.594608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.594608 (E_RNA) where: Base-Base interactions energy: -355.520 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.201 local terms energy: -194.873624 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -47.207 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -497.251255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.251255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.251255 (E_RNA) where: Base-Base interactions energy: -310.539 where: short stacking energy: -160.119 Base-Backbone interact. energy: -1.582 local terms energy: -185.130317 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -434.182543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.182543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.182543 (E_RNA) where: Base-Base interactions energy: -250.357 where: short stacking energy: -127.996 Base-Backbone interact. energy: -0.974 local terms energy: -182.851979 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -41.767 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: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -229.852220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.852220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.852220 (E_RNA) where: Base-Base interactions energy: -87.160 where: short stacking energy: -78.029 Base-Backbone interact. energy: 0.234 local terms energy: -142.926361 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -206.689956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.689956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.689956 (E_RNA) where: Base-Base interactions energy: -72.197 where: short stacking energy: -66.614 Base-Backbone interact. energy: -0.718 local terms energy: -133.775093 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -198.465771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.465771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.465771 (E_RNA) where: Base-Base interactions energy: -73.605 where: short stacking energy: -54.533 Base-Backbone interact. energy: -0.467 local terms energy: -124.394112 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -187.464139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.464139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.464139 (E_RNA) where: Base-Base interactions energy: -63.540 where: short stacking energy: -63.194 Base-Backbone interact. energy: 1.553 local terms energy: -125.477450 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: 4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -197.562615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.562615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.562615 (E_RNA) where: Base-Base interactions energy: -76.435 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.280 local terms energy: -120.847271 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -633.052826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.052826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.052826 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -186.989 Base-Backbone interact. energy: -0.312 local terms energy: -224.324935 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -613.400052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.400052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.400052 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -193.313 Base-Backbone interact. energy: 1.403 local terms energy: -232.074248 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -560.799629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799629 (E_RNA) where: Base-Base interactions energy: -363.749 where: short stacking energy: -175.318 Base-Backbone interact. energy: 0.347 local terms energy: -197.398025 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -57.110 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -517.143703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.143703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.143703 (E_RNA) where: Base-Base interactions energy: -319.619 where: short stacking energy: -145.056 Base-Backbone interact. energy: 0.584 local terms energy: -198.108614 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -415.202646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.202646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.202646 (E_RNA) where: Base-Base interactions energy: -246.816 where: short stacking energy: -130.782 Base-Backbone interact. energy: -0.137 local terms energy: -168.249315 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -220.522446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.522446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.522446 (E_RNA) where: Base-Base interactions energy: -89.650 where: short stacking energy: -61.378 Base-Backbone interact. energy: -0.329 local terms energy: -130.544183 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -228.064647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.064647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.064647 (E_RNA) where: Base-Base interactions energy: -94.688 where: short stacking energy: -65.169 Base-Backbone interact. energy: 0.737 local terms energy: -134.113553 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -197.584639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.584639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.584639 (E_RNA) where: Base-Base interactions energy: -57.964 where: short stacking energy: -49.047 Base-Backbone interact. energy: -0.316 local terms energy: -139.305266 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -3.445 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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -181.545244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.545244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.545244 (E_RNA) where: Base-Base interactions energy: -65.993 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.862 local terms energy: -114.690358 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -170.243706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.243706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.243706 (E_RNA) where: Base-Base interactions energy: -65.790 where: short stacking energy: -42.539 Base-Backbone interact. energy: 0.478 local terms energy: -104.932219 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -636.171860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.171860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.171860 (E_RNA) where: Base-Base interactions energy: -417.455 where: short stacking energy: -191.388 Base-Backbone interact. energy: -0.140 local terms energy: -218.577014 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -598.449061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.449061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449061 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -190.257 Base-Backbone interact. energy: -1.551 local terms energy: -209.237398 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -54.285 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: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -561.292579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.292579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292579 (E_RNA) where: Base-Base interactions energy: -366.937 where: short stacking energy: -177.226 Base-Backbone interact. energy: -0.214 local terms energy: -194.141513 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -507.293400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.293400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293400 (E_RNA) where: Base-Base interactions energy: -312.941 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.183 local terms energy: -194.169731 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -47.199 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: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -453.938596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.938596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.938596 (E_RNA) where: Base-Base interactions energy: -281.343 where: short stacking energy: -129.704 Base-Backbone interact. energy: 0.639 local terms energy: -173.234334 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -228.181098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.181098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.181098 (E_RNA) where: Base-Base interactions energy: -87.343 where: short stacking energy: -57.716 Base-Backbone interact. energy: 0.081 local terms energy: -140.919652 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -212.622241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.622241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.622241 (E_RNA) where: Base-Base interactions energy: -76.241 where: short stacking energy: -68.194 Base-Backbone interact. energy: 0.620 local terms energy: -137.001310 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -193.388906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.388906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.388906 (E_RNA) where: Base-Base interactions energy: -66.602 where: short stacking energy: -45.931 Base-Backbone interact. energy: -1.916 local terms energy: -124.870399 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: 6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -184.137941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.137941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.137941 (E_RNA) where: Base-Base interactions energy: -68.701 where: short stacking energy: -52.063 Base-Backbone interact. energy: -0.715 local terms energy: -114.722287 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -167.989655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.989655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.989655 (E_RNA) where: Base-Base interactions energy: -52.249 where: short stacking energy: -52.249 Base-Backbone interact. energy: -1.508 local terms energy: -114.232811 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -625.833953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.833953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.833953 (E_RNA) where: Base-Base interactions energy: -415.039 where: short stacking energy: -188.017 Base-Backbone interact. energy: -0.365 local terms energy: -210.429712 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -63.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -590.621660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621660 (E_RNA) where: Base-Base interactions energy: -363.615 where: short stacking energy: -188.179 Base-Backbone interact. energy: -0.369 local terms energy: -226.638459 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -566.733110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733110 (E_RNA) where: Base-Base interactions energy: -360.788 where: short stacking energy: -175.691 Base-Backbone interact. energy: 0.767 local terms energy: -206.711436 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -527.674458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.674458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.674458 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.320 local terms energy: -197.104027 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -435.666895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.666895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.666895 (E_RNA) where: Base-Base interactions energy: -265.529 where: short stacking energy: -141.321 Base-Backbone interact. energy: -1.150 local terms energy: -168.987882 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -219.134145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.134145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.134145 (E_RNA) where: Base-Base interactions energy: -66.403 where: short stacking energy: -55.438 Base-Backbone interact. energy: -0.716 local terms energy: -152.015197 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -208.741837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.741837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.741837 (E_RNA) where: Base-Base interactions energy: -74.809 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.512 local terms energy: -133.420594 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -199.993163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.993163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.993163 (E_RNA) where: Base-Base interactions energy: -84.857 where: short stacking energy: -58.140 Base-Backbone interact. energy: 0.285 local terms energy: -115.421889 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -187.403245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.403245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.403245 (E_RNA) where: Base-Base interactions energy: -65.055 where: short stacking energy: -50.687 Base-Backbone interact. energy: -0.186 local terms energy: -122.163067 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -167.583931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.583931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.583931 (E_RNA) where: Base-Base interactions energy: -49.547 where: short stacking energy: -41.462 Base-Backbone interact. energy: -0.982 local terms energy: -117.055083 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: 7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -643.831208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.831208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.831208 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -201.533 Base-Backbone interact. energy: -0.200 local terms energy: -230.540443 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -66.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -585.066727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.066727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066727 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.065 local terms energy: -225.372712 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -58.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -569.230763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.230763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230763 (E_RNA) where: Base-Base interactions energy: -362.466 where: short stacking energy: -176.567 Base-Backbone interact. energy: -0.571 local terms energy: -206.194140 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -55.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -515.946680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.946680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.946680 (E_RNA) where: Base-Base interactions energy: -322.157 where: short stacking energy: -153.987 Base-Backbone interact. energy: 0.684 local terms energy: -194.473839 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -476.448797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.448797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.448797 (E_RNA) where: Base-Base interactions energy: -282.078 where: short stacking energy: -128.234 Base-Backbone interact. energy: -0.252 local terms energy: -194.118642 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -38.431 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -240.173249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.173249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.173249 (E_RNA) where: Base-Base interactions energy: -96.281 where: short stacking energy: -64.887 Base-Backbone interact. energy: -0.178 local terms energy: -143.714375 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -259.464133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.464133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.464133 (E_RNA) where: Base-Base interactions energy: -138.235 where: short stacking energy: -76.937 Base-Backbone interact. energy: -0.497 local terms energy: -120.732429 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -196.311442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.311442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.311442 (E_RNA) where: Base-Base interactions energy: -76.940 where: short stacking energy: -64.046 Base-Backbone interact. energy: 0.244 local terms energy: -119.615103 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: 2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -225.981102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.981102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.981102 (E_RNA) where: Base-Base interactions energy: -108.758 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.740 local terms energy: -116.482972 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: 9.888 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: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -168.691921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.691921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.691921 (E_RNA) where: Base-Base interactions energy: -58.718 where: short stacking energy: -46.938 Base-Backbone interact. energy: 3.278 local terms energy: -113.251760 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: 2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -594.228784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.228784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228784 (E_RNA) where: Base-Base interactions energy: -377.651 where: short stacking energy: -183.056 Base-Backbone interact. energy: -0.025 local terms energy: -216.552680 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -57.427 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -631.833164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.833164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.833164 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -193.481 Base-Backbone interact. energy: -1.438 local terms energy: -217.763844 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -586.589161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.589161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.589161 (E_RNA) where: Base-Base interactions energy: -363.124 where: short stacking energy: -171.887 Base-Backbone interact. energy: 0.955 local terms energy: -224.420499 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -498.128568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.128568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.128568 (E_RNA) where: Base-Base interactions energy: -306.833 where: short stacking energy: -148.360 Base-Backbone interact. energy: -1.121 local terms energy: -190.174721 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -451.620135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.620135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.620135 (E_RNA) where: Base-Base interactions energy: -275.704 where: short stacking energy: -128.497 Base-Backbone interact. energy: 0.746 local terms energy: -176.661640 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -251.839996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.839996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.839996 (E_RNA) where: Base-Base interactions energy: -107.016 where: short stacking energy: -61.642 Base-Backbone interact. energy: -3.361 local terms energy: -141.462989 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: 7.705 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -249.704118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.704118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.704118 (E_RNA) where: Base-Base interactions energy: -121.908 where: short stacking energy: -70.340 Base-Backbone interact. energy: -1.184 local terms energy: -126.611719 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -12.927 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -188.396705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.396705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.396705 (E_RNA) where: Base-Base interactions energy: -54.976 where: short stacking energy: -44.839 Base-Backbone interact. energy: -1.586 local terms energy: -131.834392 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -173.778834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.778834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.778834 (E_RNA) where: Base-Base interactions energy: -48.692 where: short stacking energy: -42.768 Base-Backbone interact. energy: -0.255 local terms energy: -124.831814 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: 7.300 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: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -183.243244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.243244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.243244 (E_RNA) where: Base-Base interactions energy: -70.998 where: short stacking energy: -57.733 Base-Backbone interact. energy: 3.532 local terms energy: -115.777393 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -595.640023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640023 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -182.598 Base-Backbone interact. energy: -0.005 local terms energy: -200.697673 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -636.674006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.674006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.674006 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -194.463 Base-Backbone interact. energy: -1.532 local terms energy: -221.190733 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -64.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -560.681530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.681530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.681530 (E_RNA) where: Base-Base interactions energy: -358.843 where: short stacking energy: -155.604 Base-Backbone interact. energy: 1.212 local terms energy: -203.050496 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -49.595 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: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -453.942022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.942022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.942022 (E_RNA) where: Base-Base interactions energy: -273.701 where: short stacking energy: -138.397 Base-Backbone interact. energy: -0.096 local terms energy: -180.144456 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -24.265 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: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -499.497604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.497604 (E_RNA) where: Base-Base interactions energy: -323.718 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.251 local terms energy: -175.528254 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -46.368 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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -258.571994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.571994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.571994 (E_RNA) where: Base-Base interactions energy: -118.799 where: short stacking energy: -49.428 Base-Backbone interact. energy: -2.569 local terms energy: -137.203617 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -203.078368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.078368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.078368 (E_RNA) where: Base-Base interactions energy: -66.634 where: short stacking energy: -46.569 Base-Backbone interact. energy: -1.036 local terms energy: -135.408563 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: 3.095 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -205.452479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.452479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.452479 (E_RNA) where: Base-Base interactions energy: -84.782 where: short stacking energy: -61.317 Base-Backbone interact. energy: -1.817 local terms energy: -118.852863 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -182.985979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.985979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.985979 (E_RNA) where: Base-Base interactions energy: -60.309 where: short stacking energy: -45.914 Base-Backbone interact. energy: 1.904 local terms energy: -124.580706 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -11.990 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -168.431995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.431995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.431995 (E_RNA) where: Base-Base interactions energy: -63.619 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.372 local terms energy: -104.441002 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: 9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -656.307645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.307645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.307645 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -198.637 Base-Backbone interact. energy: -0.061 local terms energy: -233.965233 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -572.443037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443037 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -177.639 Base-Backbone interact. energy: -0.324 local terms energy: -204.611724 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -567.079848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.079848 (E_RNA) where: Base-Base interactions energy: -356.809 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.415 local terms energy: -209.855489 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -472.386031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.386031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.386031 (E_RNA) where: Base-Base interactions energy: -272.776 where: short stacking energy: -146.903 Base-Backbone interact. energy: 1.481 local terms energy: -201.090765 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -515.814249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.814249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.814249 (E_RNA) where: Base-Base interactions energy: -327.572 where: short stacking energy: -140.496 Base-Backbone interact. energy: -1.171 local terms energy: -187.071123 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -248.129191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.129191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.129191 (E_RNA) where: Base-Base interactions energy: -115.723 where: short stacking energy: -71.834 Base-Backbone interact. energy: 1.135 local terms energy: -133.541552 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -210.586153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.586153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.586153 (E_RNA) where: Base-Base interactions energy: -78.007 where: short stacking energy: -51.182 Base-Backbone interact. energy: -0.708 local terms energy: -131.870694 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -239.688550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.688550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.688550 (E_RNA) where: Base-Base interactions energy: -98.830 where: short stacking energy: -71.849 Base-Backbone interact. energy: -1.766 local terms energy: -139.092254 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -199.771222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.771222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.771222 (E_RNA) where: Base-Base interactions energy: -75.269 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.462 local terms energy: -124.040269 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -2.508 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -176.434538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.434538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.434538 (E_RNA) where: Base-Base interactions energy: -47.459 where: short stacking energy: -38.225 Base-Backbone interact. energy: -0.773 local terms energy: -128.201973 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: 9.390 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: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -636.197996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.197996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.197996 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -204.160 Base-Backbone interact. energy: -0.483 local terms energy: -227.465571 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -586.067146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.067146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067146 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -189.951 Base-Backbone interact. energy: -1.211 local terms energy: -207.370540 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -583.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500435 (E_RNA) where: Base-Base interactions energy: -387.444 where: short stacking energy: -185.523 Base-Backbone interact. energy: -0.287 local terms energy: -195.770303 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -56.875 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -532.090680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.090680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.090680 (E_RNA) where: Base-Base interactions energy: -357.987 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.989 local terms energy: -173.114944 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -438.392545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.392545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.392545 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -138.071 Base-Backbone interact. energy: -0.250 local terms energy: -168.681868 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -42.440 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -231.015029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.015029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.015029 (E_RNA) where: Base-Base interactions energy: -92.904 where: short stacking energy: -69.818 Base-Backbone interact. energy: 0.294 local terms energy: -138.404937 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -226.874284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.874284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.874284 (E_RNA) where: Base-Base interactions energy: -103.526 where: short stacking energy: -63.799 Base-Backbone interact. energy: -1.129 local terms energy: -122.219303 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: 0.459 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -204.482354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.482354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.482354 (E_RNA) where: Base-Base interactions energy: -72.259 where: short stacking energy: -62.657 Base-Backbone interact. energy: 0.420 local terms energy: -132.643469 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: 2.406 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -182.247366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.247366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.247366 (E_RNA) where: Base-Base interactions energy: -58.149 where: short stacking energy: -47.701 Base-Backbone interact. energy: 1.689 local terms energy: -125.787253 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -169.054957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.054957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.054957 (E_RNA) where: Base-Base interactions energy: -67.146 where: short stacking energy: -65.099 Base-Backbone interact. energy: -0.734 local terms energy: -101.175212 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: 1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -637.480153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.480153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.480153 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -197.732 Base-Backbone interact. energy: -0.756 local terms energy: -220.672563 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -583.219676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.219676 (E_RNA) where: Base-Base interactions energy: -365.157 where: short stacking energy: -175.760 Base-Backbone interact. energy: -0.639 local terms energy: -217.424025 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -61.591 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -579.111095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.111095 (E_RNA) where: Base-Base interactions energy: -372.524 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.124 local terms energy: -206.463662 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -538.164361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164361 (E_RNA) where: Base-Base interactions energy: -339.262 where: short stacking energy: -155.167 Base-Backbone interact. energy: -1.091 local terms energy: -197.811548 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -392.854525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.854525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.854525 (E_RNA) where: Base-Base interactions energy: -233.821 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.748 local terms energy: -158.285717 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -222.647493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.647493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.647493 (E_RNA) where: Base-Base interactions energy: -88.239 where: short stacking energy: -37.982 Base-Backbone interact. energy: 0.238 local terms energy: -134.646285 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: 5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -234.309608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.309608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.309608 (E_RNA) where: Base-Base interactions energy: -113.278 where: short stacking energy: -63.144 Base-Backbone interact. energy: -1.227 local terms energy: -119.804139 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -190.149949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.149949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.149949 (E_RNA) where: Base-Base interactions energy: -75.923 where: short stacking energy: -56.180 Base-Backbone interact. energy: -0.945 local terms energy: -113.282090 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: 4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -177.657709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.657709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.657709 (E_RNA) where: Base-Base interactions energy: -66.953 where: short stacking energy: -48.779 Base-Backbone interact. energy: 0.311 local terms energy: -111.015841 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -170.775950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.775950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.775950 (E_RNA) where: Base-Base interactions energy: -60.257 where: short stacking energy: -49.207 Base-Backbone interact. energy: 1.948 local terms energy: -112.467291 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: 6.603 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: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -641.282381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.282381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.282381 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -209.016 Base-Backbone interact. energy: -0.009 local terms energy: -217.943556 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -564.863823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863823 (E_RNA) where: Base-Base interactions energy: -362.220 where: short stacking energy: -178.353 Base-Backbone interact. energy: -0.838 local terms energy: -201.805897 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -568.941881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.941881 (E_RNA) where: Base-Base interactions energy: -368.484 where: short stacking energy: -177.672 Base-Backbone interact. energy: -1.760 local terms energy: -198.697724 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -559.522709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.522709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.522709 (E_RNA) where: Base-Base interactions energy: -351.686 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.074 local terms energy: -207.763183 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -437.686336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.686336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686336 (E_RNA) where: Base-Base interactions energy: -262.233 where: short stacking energy: -130.510 Base-Backbone interact. energy: 0.659 local terms energy: -176.112240 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -256.254346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.254346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.254346 (E_RNA) where: Base-Base interactions energy: -124.236 where: short stacking energy: -73.024 Base-Backbone interact. energy: 0.541 local terms energy: -132.559380 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -210.972334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.972334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.972334 (E_RNA) where: Base-Base interactions energy: -81.182 where: short stacking energy: -57.509 Base-Backbone interact. energy: -0.775 local terms energy: -129.014947 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: 2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -192.146669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.146669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.146669 (E_RNA) where: Base-Base interactions energy: -79.259 where: short stacking energy: -62.893 Base-Backbone interact. energy: 2.323 local terms energy: -115.211233 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -173.234098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.234098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.234098 (E_RNA) where: Base-Base interactions energy: -64.566 where: short stacking energy: -52.591 Base-Backbone interact. energy: -1.261 local terms energy: -107.407789 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: 1.913 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -187.462667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.462667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.462667 (E_RNA) where: Base-Base interactions energy: -90.671 where: short stacking energy: -58.809 Base-Backbone interact. energy: 0.431 local terms energy: -97.223163 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: 7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -641.876920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.876920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.876920 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -202.606 Base-Backbone interact. energy: -0.030 local terms energy: -219.495247 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -569.600147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.600147 (E_RNA) where: Base-Base interactions energy: -346.846 where: short stacking energy: -185.136 Base-Backbone interact. energy: 1.651 local terms energy: -224.405925 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -60.849 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: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -587.979181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.979181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979181 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -190.712 Base-Backbone interact. energy: 0.094 local terms energy: -210.463645 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -552.018170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.018170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.018170 (E_RNA) where: Base-Base interactions energy: -354.142 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.379 local terms energy: -197.497669 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -419.751324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.751324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.751324 (E_RNA) where: Base-Base interactions energy: -238.851 where: short stacking energy: -124.714 Base-Backbone interact. energy: -0.938 local terms energy: -179.961703 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -237.517062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.517062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.517062 (E_RNA) where: Base-Base interactions energy: -101.741 where: short stacking energy: -80.677 Base-Backbone interact. energy: 1.407 local terms energy: -137.182749 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -205.553547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.553547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.553547 (E_RNA) where: Base-Base interactions energy: -68.374 where: short stacking energy: -47.081 Base-Backbone interact. energy: -1.044 local terms energy: -136.136104 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -198.357740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.357740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.357740 (E_RNA) where: Base-Base interactions energy: -69.995 where: short stacking energy: -49.704 Base-Backbone interact. energy: -1.142 local terms energy: -127.220739 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: 0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -177.584477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.584477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.584477 (E_RNA) where: Base-Base interactions energy: -60.492 where: short stacking energy: -53.313 Base-Backbone interact. energy: 3.676 local terms energy: -120.767763 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: 6.459 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -185.232654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.232654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.232654 (E_RNA) where: Base-Base interactions energy: -52.008 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.567 local terms energy: -132.657705 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: 2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -622.189673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.189673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.189673 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -189.567 Base-Backbone interact. energy: -0.123 local terms energy: -213.549750 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -564.183218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183218 (E_RNA) where: Base-Base interactions energy: -349.270 where: short stacking energy: -172.915 Base-Backbone interact. energy: 0.625 local terms energy: -215.538415 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -58.788 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -577.678649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.678649 (E_RNA) where: Base-Base interactions energy: -372.170 where: short stacking energy: -166.061 Base-Backbone interact. energy: 0.032 local terms energy: -205.541492 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -53.875 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -530.943584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.943584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.943584 (E_RNA) where: Base-Base interactions energy: -327.870 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.125 local terms energy: -202.948644 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -54.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -433.366124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.366124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.366124 (E_RNA) where: Base-Base interactions energy: -253.112 where: short stacking energy: -134.772 Base-Backbone interact. energy: -1.140 local terms energy: -179.114557 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -38.775 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -311.413579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.413579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.413579 (E_RNA) where: Base-Base interactions energy: -159.207 where: short stacking energy: -91.613 Base-Backbone interact. energy: 2.904 local terms energy: -155.110256 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -213.705203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.705203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.705203 (E_RNA) where: Base-Base interactions energy: -75.916 where: short stacking energy: -64.652 Base-Backbone interact. energy: -1.317 local terms energy: -136.472401 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -181.978139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.978139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.978139 (E_RNA) where: Base-Base interactions energy: -73.778 where: short stacking energy: -44.634 Base-Backbone interact. energy: 1.672 local terms energy: -109.871623 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: 11.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -188.853780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.853780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.853780 (E_RNA) where: Base-Base interactions energy: -67.829 where: short stacking energy: -58.895 Base-Backbone interact. energy: -0.569 local terms energy: -120.456251 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -166.187583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.187583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.187583 (E_RNA) where: Base-Base interactions energy: -54.749 where: short stacking energy: -46.870 Base-Backbone interact. energy: -1.366 local terms energy: -110.071826 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -590.750069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750069 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -185.538 Base-Backbone interact. energy: 2.233 local terms energy: -217.108218 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -608.669729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.669729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669729 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -188.200 Base-Backbone interact. energy: -0.275 local terms energy: -216.075323 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -563.692774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.692774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692774 (E_RNA) where: Base-Base interactions energy: -359.423 where: short stacking energy: -166.097 Base-Backbone interact. energy: 1.309 local terms energy: -205.579086 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -34.278 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: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -533.478267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.478267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.478267 (E_RNA) where: Base-Base interactions energy: -331.764 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.515 local terms energy: -201.198490 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -30.738 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -455.266543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.266543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.266543 (E_RNA) where: Base-Base interactions energy: -276.750 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.246 local terms energy: -178.271298 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -302.686359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.686359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.686359 (E_RNA) where: Base-Base interactions energy: -144.093 where: short stacking energy: -89.664 Base-Backbone interact. energy: 1.130 local terms energy: -159.722804 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -212.452754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.452754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.452754 (E_RNA) where: Base-Base interactions energy: -77.025 where: short stacking energy: -67.357 Base-Backbone interact. energy: -1.774 local terms energy: -133.654214 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -2.171 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -194.799856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.799856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.799856 (E_RNA) where: Base-Base interactions energy: -57.970 where: short stacking energy: -53.375 Base-Backbone interact. energy: -0.425 local terms energy: -136.404466 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -192.318141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.318141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.318141 (E_RNA) where: Base-Base interactions energy: -65.433 where: short stacking energy: -41.204 Base-Backbone interact. energy: 0.444 local terms energy: -127.328922 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -11.448 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -170.307207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.307207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.307207 (E_RNA) where: Base-Base interactions energy: -47.301 where: short stacking energy: -41.559 Base-Backbone interact. energy: 0.494 local terms energy: -123.500260 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -594.723932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723932 (E_RNA) where: Base-Base interactions energy: -370.979 where: short stacking energy: -188.540 Base-Backbone interact. energy: -0.070 local terms energy: -223.674912 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -611.799590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.799590 (E_RNA) where: Base-Base interactions energy: -398.704 where: short stacking energy: -182.042 Base-Backbone interact. energy: -0.104 local terms energy: -212.991795 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -577.067832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067832 (E_RNA) where: Base-Base interactions energy: -377.508 where: short stacking energy: -166.945 Base-Backbone interact. energy: 0.514 local terms energy: -200.073195 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -50.369 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: 375 Temperature: 1.050000 Total energy: -553.963099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.963099 (E_RNA) where: Base-Base interactions energy: -367.644 where: short stacking energy: -165.283 Base-Backbone interact. energy: 5.287 local terms energy: -191.605851 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -463.544127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.544127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.544127 (E_RNA) where: Base-Base interactions energy: -274.891 where: short stacking energy: -123.103 Base-Backbone interact. energy: -0.769 local terms energy: -187.884006 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -307.579153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.579153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.579153 (E_RNA) where: Base-Base interactions energy: -159.835 where: short stacking energy: -91.141 Base-Backbone interact. energy: 0.448 local terms energy: -148.192330 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -215.220770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.220770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.220770 (E_RNA) where: Base-Base interactions energy: -74.235 where: short stacking energy: -56.791 Base-Backbone interact. energy: 0.495 local terms energy: -141.480202 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -26.368 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -189.897532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.897532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.897532 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -70.127 Base-Backbone interact. energy: 0.242 local terms energy: -117.802932 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -193.691994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.691994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.691994 (E_RNA) where: Base-Base interactions energy: -75.093 where: short stacking energy: -53.424 Base-Backbone interact. energy: -0.779 local terms energy: -117.820235 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: 7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -183.591108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.591108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.591108 (E_RNA) where: Base-Base interactions energy: -70.538 where: short stacking energy: -62.281 Base-Backbone interact. energy: 1.137 local terms energy: -114.190574 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -7.093 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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -622.476154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.476154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.476154 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -188.831 Base-Backbone interact. energy: -0.438 local terms energy: -230.213009 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -587.511105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.511105 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -179.550 Base-Backbone interact. energy: -0.026 local terms energy: -206.963608 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -57.091 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: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -575.118601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118601 (E_RNA) where: Base-Base interactions energy: -371.128 where: short stacking energy: -169.049 Base-Backbone interact. energy: -1.197 local terms energy: -202.794035 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -541.870564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.870564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.870564 (E_RNA) where: Base-Base interactions energy: -337.929 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.062 local terms energy: -203.879609 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -27.085 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -440.453960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.453960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.453960 (E_RNA) where: Base-Base interactions energy: -267.629 where: short stacking energy: -125.186 Base-Backbone interact. energy: -0.660 local terms energy: -172.165178 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -344.122694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.122694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.122694 (E_RNA) where: Base-Base interactions energy: -192.293 where: short stacking energy: -88.997 Base-Backbone interact. energy: -1.062 local terms energy: -150.767287 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -203.324851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.324851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.324851 (E_RNA) where: Base-Base interactions energy: -71.504 where: short stacking energy: -71.466 Base-Backbone interact. energy: 1.393 local terms energy: -133.214179 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -198.948271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.948271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.948271 (E_RNA) where: Base-Base interactions energy: -78.317 where: short stacking energy: -55.594 Base-Backbone interact. energy: 3.272 local terms energy: -123.903294 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: 2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -180.827704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.827704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.827704 (E_RNA) where: Base-Base interactions energy: -66.989 where: short stacking energy: -45.477 Base-Backbone interact. energy: -0.885 local terms energy: -112.954048 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: 8.345 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -172.272021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.272021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.272021 (E_RNA) where: Base-Base interactions energy: -56.762 where: short stacking energy: -44.685 Base-Backbone interact. energy: -0.035 local terms energy: -115.475624 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: 2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -635.233563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.233563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.233563 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -185.782 Base-Backbone interact. energy: -0.353 local terms energy: -225.662084 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -591.290469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290469 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -186.515 Base-Backbone interact. energy: 2.564 local terms energy: -208.837016 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -567.581942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.581942 (E_RNA) where: Base-Base interactions energy: -369.517 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.475 local terms energy: -197.589319 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -538.059589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.059589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059589 (E_RNA) where: Base-Base interactions energy: -336.295 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.261 local terms energy: -201.502952 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -447.737989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.737989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.737989 (E_RNA) where: Base-Base interactions energy: -270.745 where: short stacking energy: -135.706 Base-Backbone interact. energy: 1.162 local terms energy: -178.154778 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -217.073122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.073122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.073122 (E_RNA) where: Base-Base interactions energy: -65.610 where: short stacking energy: -65.950 Base-Backbone interact. energy: -0.618 local terms energy: -150.845068 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -273.421670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.421670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.421670 (E_RNA) where: Base-Base interactions energy: -147.107 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.746 local terms energy: -125.568270 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -14.109 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -207.940251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.940251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.940251 (E_RNA) where: Base-Base interactions energy: -84.573 where: short stacking energy: -55.206 Base-Backbone interact. energy: -0.011 local terms energy: -123.356224 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: 1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -184.358995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.358995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.358995 (E_RNA) where: Base-Base interactions energy: -71.680 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.037 local terms energy: -112.641320 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -165.757831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.757831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.757831 (E_RNA) where: Base-Base interactions energy: -42.782 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.545 local terms energy: -122.431005 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: 4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -649.034592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.034592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.034592 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -201.645 Base-Backbone interact. energy: -0.292 local terms energy: -227.445872 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -567.966807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966807 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.076 local terms energy: -199.629058 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -553.925034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925034 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.567 local terms energy: -185.939430 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.276 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: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -544.507585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.507585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.507585 (E_RNA) where: Base-Base interactions energy: -350.642 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.204 local terms energy: -193.660833 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -47.261 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: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -473.357772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.357772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.357772 (E_RNA) where: Base-Base interactions energy: -295.724 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.289 local terms energy: -177.345144 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -223.664669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.664669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.664669 (E_RNA) where: Base-Base interactions energy: -82.688 where: short stacking energy: -61.673 Base-Backbone interact. energy: -1.111 local terms energy: -139.864962 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -228.624379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.624379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.624379 (E_RNA) where: Base-Base interactions energy: -99.606 where: short stacking energy: -77.328 Base-Backbone interact. energy: 2.222 local terms energy: -131.240052 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -9.608 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: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -201.407370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.407370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.407370 (E_RNA) where: Base-Base interactions energy: -101.436 where: short stacking energy: -71.608 Base-Backbone interact. energy: -0.414 local terms energy: -99.557539 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -11.259 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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -202.884400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.884400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.884400 (E_RNA) where: Base-Base interactions energy: -88.177 where: short stacking energy: -52.921 Base-Backbone interact. energy: -1.728 local terms energy: -112.979727 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: 7.165 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -178.874634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.874634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.874634 (E_RNA) where: Base-Base interactions energy: -60.794 where: short stacking energy: -54.093 Base-Backbone interact. energy: -0.566 local terms energy: -117.514910 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: 7.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -639.441211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.441211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.441211 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -200.113 Base-Backbone interact. energy: -1.042 local terms energy: -228.793542 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -565.304171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304171 (E_RNA) where: Base-Base interactions energy: -358.098 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.044 local terms energy: -207.162745 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -526.512182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.512182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.512182 (E_RNA) where: Base-Base interactions energy: -315.165 where: short stacking energy: -157.681 Base-Backbone interact. energy: -1.268 local terms energy: -210.079539 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -540.320558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.320558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.320558 (E_RNA) where: Base-Base interactions energy: -348.586 where: short stacking energy: -148.376 Base-Backbone interact. energy: -1.893 local terms energy: -189.842044 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -426.388688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.388688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.388688 (E_RNA) where: Base-Base interactions energy: -232.761 where: short stacking energy: -117.207 Base-Backbone interact. energy: -0.617 local terms energy: -193.010577 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -217.579031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.579031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.579031 (E_RNA) where: Base-Base interactions energy: -71.358 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.666 local terms energy: -145.555291 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -10.758 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -211.109766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.109766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.109766 (E_RNA) where: Base-Base interactions energy: -79.825 where: short stacking energy: -60.014 Base-Backbone interact. energy: -0.536 local terms energy: -130.748740 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -27.744 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -192.029901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.029901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.029901 (E_RNA) where: Base-Base interactions energy: -75.888 where: short stacking energy: -67.749 Base-Backbone interact. energy: -0.579 local terms energy: -115.563618 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -3.188 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -186.550212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.550212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.550212 (E_RNA) where: Base-Base interactions energy: -75.359 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.887 local terms energy: -110.304360 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: 12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -171.040257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.040257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.040257 (E_RNA) where: Base-Base interactions energy: -53.414 where: short stacking energy: -36.441 Base-Backbone interact. energy: -0.175 local terms energy: -117.451596 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: 2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -629.101268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.101268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.101268 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -196.677 Base-Backbone interact. energy: -0.140 local terms energy: -218.367756 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -28.467 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -558.437560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.437560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.437560 (E_RNA) where: Base-Base interactions energy: -358.119 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.894 local terms energy: -199.424747 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -55.743 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: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -570.989155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989155 (E_RNA) where: Base-Base interactions energy: -358.734 where: short stacking energy: -164.131 Base-Backbone interact. energy: -1.326 local terms energy: -210.929836 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -543.994062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.994062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.994062 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.617 local terms energy: -199.861744 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -410.994471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.994471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.994471 (E_RNA) where: Base-Base interactions energy: -246.752 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.694 local terms energy: -163.548734 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -226.197665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.197665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.197665 (E_RNA) where: Base-Base interactions energy: -94.136 where: short stacking energy: -71.950 Base-Backbone interact. energy: -3.696 local terms energy: -128.365182 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: 0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -220.696245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.696245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.696245 (E_RNA) where: Base-Base interactions energy: -89.428 where: short stacking energy: -64.760 Base-Backbone interact. energy: -0.249 local terms energy: -131.019495 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -18.269 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: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -186.032743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.032743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.032743 (E_RNA) where: Base-Base interactions energy: -66.358 where: short stacking energy: -52.025 Base-Backbone interact. energy: -0.534 local terms energy: -119.140830 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -191.201530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.201530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.201530 (E_RNA) where: Base-Base interactions energy: -64.898 where: short stacking energy: -53.405 Base-Backbone interact. energy: -0.498 local terms energy: -125.806132 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -173.650558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.650558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.650558 (E_RNA) where: Base-Base interactions energy: -55.539 where: short stacking energy: -44.331 Base-Backbone interact. energy: -0.197 local terms energy: -117.914293 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: 8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -656.705374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.705374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.705374 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -208.667 Base-Backbone interact. energy: -0.107 local terms energy: -231.931348 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -65.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -592.574236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.574236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574236 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -188.776 Base-Backbone interact. energy: -1.694 local terms energy: -204.481102 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -30.992 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -552.867244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.867244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.867244 (E_RNA) where: Base-Base interactions energy: -357.504 where: short stacking energy: -164.109 Base-Backbone interact. energy: -1.316 local terms energy: -194.047125 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -541.391298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.391298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391298 (E_RNA) where: Base-Base interactions energy: -338.880 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.571 local terms energy: -201.940297 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -438.139376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.139376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.139376 (E_RNA) where: Base-Base interactions energy: -263.876 where: short stacking energy: -133.587 Base-Backbone interact. energy: 4.172 local terms energy: -178.435263 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -221.025529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.025529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.025529 (E_RNA) where: Base-Base interactions energy: -71.547 where: short stacking energy: -69.002 Base-Backbone interact. energy: 0.027 local terms energy: -149.505166 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -214.101601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.101601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.101601 (E_RNA) where: Base-Base interactions energy: -102.052 where: short stacking energy: -74.818 Base-Backbone interact. energy: -0.687 local terms energy: -111.361715 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: 4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -184.096383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.096383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.096383 (E_RNA) where: Base-Base interactions energy: -66.423 where: short stacking energy: -47.502 Base-Backbone interact. energy: -0.520 local terms energy: -117.153313 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: 1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -175.314044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.314044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.314044 (E_RNA) where: Base-Base interactions energy: -51.683 where: short stacking energy: -38.606 Base-Backbone interact. energy: 4.308 local terms energy: -127.938913 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: 0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -166.370912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.370912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.370912 (E_RNA) where: Base-Base interactions energy: -49.863 where: short stacking energy: -44.700 Base-Backbone interact. energy: -0.018 local terms energy: -116.489575 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: 8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -642.313715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.313715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.313715 (E_RNA) where: Base-Base interactions energy: -412.210 where: short stacking energy: -210.211 Base-Backbone interact. energy: -1.037 local terms energy: -229.066799 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -68.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -605.044585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.044585 (E_RNA) where: Base-Base interactions energy: -383.481 where: short stacking energy: -197.145 Base-Backbone interact. energy: -0.085 local terms energy: -221.478408 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -57.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -571.939035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.939035 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -164.500 Base-Backbone interact. energy: -1.456 local terms energy: -202.390445 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -525.624410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.624410 (E_RNA) where: Base-Base interactions energy: -328.133 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.061 local terms energy: -197.429992 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -421.859336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.859336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.859336 (E_RNA) where: Base-Base interactions energy: -261.391 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.721 local terms energy: -159.747295 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -263.161217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.161217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.161217 (E_RNA) where: Base-Base interactions energy: -126.665 where: short stacking energy: -69.885 Base-Backbone interact. energy: -0.851 local terms energy: -135.644646 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -224.527645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.527645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.527645 (E_RNA) where: Base-Base interactions energy: -89.609 where: short stacking energy: -71.018 Base-Backbone interact. energy: -1.104 local terms energy: -133.814004 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -209.665333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.665333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.665333 (E_RNA) where: Base-Base interactions energy: -83.692 where: short stacking energy: -49.934 Base-Backbone interact. energy: -1.516 local terms energy: -124.457991 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -173.038612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.038612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.038612 (E_RNA) where: Base-Base interactions energy: -61.667 where: short stacking energy: -47.185 Base-Backbone interact. energy: 0.223 local terms energy: -111.595396 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: 8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -175.314679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.314679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.314679 (E_RNA) where: Base-Base interactions energy: -64.876 where: short stacking energy: -60.512 Base-Backbone interact. energy: 1.101 local terms energy: -111.539874 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -636.959542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.959542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.959542 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -202.951 Base-Backbone interact. energy: -1.186 local terms energy: -216.204007 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -70.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -588.373575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373575 (E_RNA) where: Base-Base interactions energy: -367.334 where: short stacking energy: -183.549 Base-Backbone interact. energy: -0.065 local terms energy: -220.974325 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -572.437748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.437748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437748 (E_RNA) where: Base-Base interactions energy: -360.243 where: short stacking energy: -162.580 Base-Backbone interact. energy: -1.958 local terms energy: -210.237492 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -47.437 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -572.147026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.147026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.147026 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -180.762 Base-Backbone interact. energy: -0.100 local terms energy: -209.073000 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -468.370615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.370615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.370615 (E_RNA) where: Base-Base interactions energy: -274.183 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.102 local terms energy: -194.085809 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -302.781319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.781319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.781319 (E_RNA) where: Base-Base interactions energy: -150.169 where: short stacking energy: -81.611 Base-Backbone interact. energy: 0.197 local terms energy: -152.810098 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -202.741558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.741558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.741558 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.985 local terms energy: -134.014043 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -202.627959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.627959 (E_RNA) where: Base-Base interactions energy: -77.359 where: short stacking energy: -49.236 Base-Backbone interact. energy: -1.171 local terms energy: -124.097881 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -182.775713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.775713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.775713 (E_RNA) where: Base-Base interactions energy: -69.753 where: short stacking energy: -54.494 Base-Backbone interact. energy: 1.221 local terms energy: -114.243861 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: 8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -180.925426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.925426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.925426 (E_RNA) where: Base-Base interactions energy: -76.390 where: short stacking energy: -49.441 Base-Backbone interact. energy: 2.239 local terms energy: -106.775135 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: 9.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -630.382810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.382810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.382810 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -202.279 Base-Backbone interact. energy: -0.645 local terms energy: -220.852719 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -67.203 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: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -604.504062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.504062 (E_RNA) where: Base-Base interactions energy: -374.470 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.028 local terms energy: -230.006987 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -572.450062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450062 (E_RNA) where: Base-Base interactions energy: -371.590 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.671 local terms energy: -200.189271 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -544.027322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027322 (E_RNA) where: Base-Base interactions energy: -343.080 where: short stacking energy: -165.963 Base-Backbone interact. energy: 1.632 local terms energy: -202.579395 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -422.266609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.266609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.266609 (E_RNA) where: Base-Base interactions energy: -253.465 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.371 local terms energy: -168.430005 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -267.004144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.004144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.004144 (E_RNA) where: Base-Base interactions energy: -116.439 where: short stacking energy: -67.271 Base-Backbone interact. energy: -0.364 local terms energy: -150.201735 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -207.990276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.990276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.990276 (E_RNA) where: Base-Base interactions energy: -73.974 where: short stacking energy: -49.810 Base-Backbone interact. energy: 3.049 local terms energy: -137.064980 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -2.468 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -212.955387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.955387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.955387 (E_RNA) where: Base-Base interactions energy: -75.345 where: short stacking energy: -59.776 Base-Backbone interact. energy: -0.737 local terms energy: -136.872416 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -20.114 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -188.485752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.485752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.485752 (E_RNA) where: Base-Base interactions energy: -69.555 where: short stacking energy: -46.457 Base-Backbone interact. energy: -0.729 local terms energy: -118.201757 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -2.571 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: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -183.262830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.262830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.262830 (E_RNA) where: Base-Base interactions energy: -63.365 where: short stacking energy: -39.127 Base-Backbone interact. energy: 2.068 local terms energy: -121.965594 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: 7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -639.468498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.468498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.468498 (E_RNA) where: Base-Base interactions energy: -413.065 where: short stacking energy: -201.197 Base-Backbone interact. energy: -0.478 local terms energy: -225.925895 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -61.698 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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -603.751467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751467 (E_RNA) where: Base-Base interactions energy: -381.905 where: short stacking energy: -186.356 Base-Backbone interact. energy: -0.005 local terms energy: -221.841459 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -62.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -554.977636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.977636 (E_RNA) where: Base-Base interactions energy: -356.653 where: short stacking energy: -167.388 Base-Backbone interact. energy: -1.255 local terms energy: -197.069826 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -519.024621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.024621 (E_RNA) where: Base-Base interactions energy: -328.095 where: short stacking energy: -145.774 Base-Backbone interact. energy: 0.012 local terms energy: -190.941009 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -31.864 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -434.839435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.839435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.839435 (E_RNA) where: Base-Base interactions energy: -240.257 where: short stacking energy: -127.208 Base-Backbone interact. energy: 0.289 local terms energy: -194.871020 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -280.437771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.437771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.437771 (E_RNA) where: Base-Base interactions energy: -128.413 where: short stacking energy: -82.939 Base-Backbone interact. energy: -0.248 local terms energy: -151.777274 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -12.364 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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -203.655493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.655493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.655493 (E_RNA) where: Base-Base interactions energy: -81.433 where: short stacking energy: -63.667 Base-Backbone interact. energy: -0.725 local terms energy: -121.497375 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -2.594 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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -237.564452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.564452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.564452 (E_RNA) where: Base-Base interactions energy: -105.555 where: short stacking energy: -66.459 Base-Backbone interact. energy: -0.951 local terms energy: -131.057798 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -191.625180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.625180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.625180 (E_RNA) where: Base-Base interactions energy: -71.139 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.574 local terms energy: -119.912234 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -191.471219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.471219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.471219 (E_RNA) where: Base-Base interactions energy: -86.070 where: short stacking energy: -50.296 Base-Backbone interact. energy: -2.515 local terms energy: -102.885746 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: 5.651 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -633.843398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.843398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.843398 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -208.967 Base-Backbone interact. energy: -0.172 local terms energy: -218.197569 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -63.241 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: 386 Temperature: 0.950000 Total energy: -572.869640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.869640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869640 (E_RNA) where: Base-Base interactions energy: -366.313 where: short stacking energy: -176.249 Base-Backbone interact. energy: -1.155 local terms energy: -205.401062 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -52.931 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -561.904360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.904360 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.550 local terms energy: -200.399469 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -543.228105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.228105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.228105 (E_RNA) where: Base-Base interactions energy: -338.825 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.450 local terms energy: -203.952750 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -428.567277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.567277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.567277 (E_RNA) where: Base-Base interactions energy: -241.760 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.270 local terms energy: -186.537156 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -318.202473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.202473 (E_RNA) where: Base-Base interactions energy: -156.996 where: short stacking energy: -106.960 Base-Backbone interact. energy: -0.781 local terms energy: -160.425609 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -23.869 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -227.957135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.957135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.957135 (E_RNA) where: Base-Base interactions energy: -75.347 where: short stacking energy: -60.581 Base-Backbone interact. energy: -2.584 local terms energy: -150.026540 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -199.563994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.563994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.563994 (E_RNA) where: Base-Base interactions energy: -59.839 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.993 local terms energy: -138.732298 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: 2.743 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: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -235.944926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.944926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.944926 (E_RNA) where: Base-Base interactions energy: -121.469 where: short stacking energy: -68.944 Base-Backbone interact. energy: 1.214 local terms energy: -115.689257 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -174.187345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.187345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.187345 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -45.307 Base-Backbone interact. energy: -0.468 local terms energy: -128.471694 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -651.273335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.273335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.273335 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -204.487 Base-Backbone interact. energy: -0.096 local terms energy: -232.245396 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -584.555029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.555029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555029 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -174.321 Base-Backbone interact. energy: -1.215 local terms energy: -209.711863 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -558.800697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.800697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800697 (E_RNA) where: Base-Base interactions energy: -350.851 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.741 local terms energy: -207.209160 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -59.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -512.676919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.676919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.676919 (E_RNA) where: Base-Base interactions energy: -337.919 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.500 local terms energy: -174.258320 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -43.310 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: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -465.425220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.425220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.425220 (E_RNA) where: Base-Base interactions energy: -276.004 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.728 local terms energy: -188.692570 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -33.867 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -283.277010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.277010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.277010 (E_RNA) where: Base-Base interactions energy: -136.344 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.469 local terms energy: -146.463590 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -224.155807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.155807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.155807 (E_RNA) where: Base-Base interactions energy: -96.164 where: short stacking energy: -53.402 Base-Backbone interact. energy: -0.196 local terms energy: -127.795432 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -216.139802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.139802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.139802 (E_RNA) where: Base-Base interactions energy: -92.086 where: short stacking energy: -65.404 Base-Backbone interact. energy: 1.460 local terms energy: -125.513528 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -202.783680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.783680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.783680 (E_RNA) where: Base-Base interactions energy: -89.670 where: short stacking energy: -53.758 Base-Backbone interact. energy: -0.021 local terms energy: -113.093089 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -170.190277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.190277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.190277 (E_RNA) where: Base-Base interactions energy: -53.794 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.568 local terms energy: -115.828193 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -627.820162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.820162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.820162 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -196.866 Base-Backbone interact. energy: -1.047 local terms energy: -209.598766 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -61.824 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -596.096439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.096439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096439 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -181.318 Base-Backbone interact. energy: -0.469 local terms energy: -202.667345 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -55.224 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -563.921044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921044 (E_RNA) where: Base-Base interactions energy: -351.056 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.287 local terms energy: -212.578549 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -523.046999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.046999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.046999 (E_RNA) where: Base-Base interactions energy: -338.577 where: short stacking energy: -177.005 Base-Backbone interact. energy: -0.173 local terms energy: -184.297101 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -436.550235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.550235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.550235 (E_RNA) where: Base-Base interactions energy: -252.682 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.559 local terms energy: -183.309244 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -23.795 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -281.826095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.826095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.826095 (E_RNA) where: Base-Base interactions energy: -136.827 where: short stacking energy: -92.827 Base-Backbone interact. energy: -0.355 local terms energy: -144.644242 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -217.823094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.823094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.823094 (E_RNA) where: Base-Base interactions energy: -85.042 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.119 local terms energy: -132.662383 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: 0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -204.568786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.568786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.568786 (E_RNA) where: Base-Base interactions energy: -72.920 where: short stacking energy: -53.959 Base-Backbone interact. energy: 0.621 local terms energy: -132.269843 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: 3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -191.835015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.835015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.835015 (E_RNA) where: Base-Base interactions energy: -74.978 where: short stacking energy: -47.427 Base-Backbone interact. energy: -0.809 local terms energy: -116.047371 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: 3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -177.071312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.071312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.071312 (E_RNA) where: Base-Base interactions energy: -64.444 where: short stacking energy: -37.261 Base-Backbone interact. energy: -1.678 local terms energy: -110.949404 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: 3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -647.878015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.878015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.878015 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -188.753 Base-Backbone interact. energy: 0.487 local terms energy: -234.100378 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -62.745 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -600.958099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.958099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.958099 (E_RNA) where: Base-Base interactions energy: -399.997 where: short stacking energy: -182.257 Base-Backbone interact. energy: -0.854 local terms energy: -200.107303 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -544.716177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.716177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.716177 (E_RNA) where: Base-Base interactions energy: -344.065 where: short stacking energy: -162.457 Base-Backbone interact. energy: 1.432 local terms energy: -202.082274 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -560.852205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.852205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.852205 (E_RNA) where: Base-Base interactions energy: -360.123 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.288 local terms energy: -200.440870 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -58.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -416.898702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.898702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.898702 (E_RNA) where: Base-Base interactions energy: -234.787 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.813 local terms energy: -181.298996 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -34.946 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -288.300741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.300741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.300741 (E_RNA) where: Base-Base interactions energy: -133.717 where: short stacking energy: -83.830 Base-Backbone interact. energy: 0.031 local terms energy: -154.615301 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -12.479 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -266.779212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.779212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.779212 (E_RNA) where: Base-Base interactions energy: -110.963 where: short stacking energy: -84.767 Base-Backbone interact. energy: 0.130 local terms energy: -155.946842 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -240.455285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.455285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.455285 (E_RNA) where: Base-Base interactions energy: -103.095 where: short stacking energy: -58.064 Base-Backbone interact. energy: -0.742 local terms energy: -136.618273 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -223.267802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.267802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.267802 (E_RNA) where: Base-Base interactions energy: -89.667 where: short stacking energy: -42.968 Base-Backbone interact. energy: 2.219 local terms energy: -135.820097 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -175.459788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.459788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.459788 (E_RNA) where: Base-Base interactions energy: -66.079 where: short stacking energy: -49.834 Base-Backbone interact. energy: 8.267 local terms energy: -117.648112 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: 8.111 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -654.151321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.151321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.151321 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -191.053 Base-Backbone interact. energy: 0.431 local terms energy: -225.810068 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -573.829194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829194 (E_RNA) where: Base-Base interactions energy: -370.106 where: short stacking energy: -176.421 Base-Backbone interact. energy: 0.199 local terms energy: -203.922835 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -53.675 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -575.981509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.981509 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -177.977 Base-Backbone interact. energy: 0.019 local terms energy: -201.370766 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -59.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -530.421980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.421980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.421980 (E_RNA) where: Base-Base interactions energy: -336.596 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.814 local terms energy: -193.012354 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -429.735541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.735541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.735541 (E_RNA) where: Base-Base interactions energy: -263.474 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.469 local terms energy: -165.793094 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -36.239 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -308.376980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.376980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.376980 (E_RNA) where: Base-Base interactions energy: -169.101 where: short stacking energy: -95.696 Base-Backbone interact. energy: 0.218 local terms energy: -139.493787 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -224.802114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.802114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.802114 (E_RNA) where: Base-Base interactions energy: -86.677 where: short stacking energy: -45.038 Base-Backbone interact. energy: -1.152 local terms energy: -136.973719 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -259.211403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.211403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.211403 (E_RNA) where: Base-Base interactions energy: -137.013 where: short stacking energy: -67.834 Base-Backbone interact. energy: -0.720 local terms energy: -121.478293 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -194.750067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.750067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.750067 (E_RNA) where: Base-Base interactions energy: -81.879 where: short stacking energy: -47.424 Base-Backbone interact. energy: 0.849 local terms energy: -113.720335 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -9.530 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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -165.181258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.181258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.181258 (E_RNA) where: Base-Base interactions energy: -59.140 where: short stacking energy: -34.596 Base-Backbone interact. energy: -1.101 local terms energy: -104.940006 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: 7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -644.236630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.236630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.236630 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -203.821 Base-Backbone interact. energy: -0.010 local terms energy: -223.899322 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -601.339003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.339003 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -182.855 Base-Backbone interact. energy: -0.462 local terms energy: -210.869282 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -556.146998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.146998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.146998 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.575 local terms energy: -192.696228 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -530.659541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.659541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.659541 (E_RNA) where: Base-Base interactions energy: -329.252 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.509 local terms energy: -200.898967 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -452.375180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.375180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.375180 (E_RNA) where: Base-Base interactions energy: -273.881 where: short stacking energy: -140.281 Base-Backbone interact. energy: 0.658 local terms energy: -179.152191 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -328.734950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.734950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.734950 (E_RNA) where: Base-Base interactions energy: -163.534 where: short stacking energy: -93.306 Base-Backbone interact. energy: 0.111 local terms energy: -165.312132 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -204.374636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.374636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.374636 (E_RNA) where: Base-Base interactions energy: -67.503 where: short stacking energy: -58.813 Base-Backbone interact. energy: -0.840 local terms energy: -136.031545 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -274.378611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.378611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.378611 (E_RNA) where: Base-Base interactions energy: -135.048 where: short stacking energy: -71.953 Base-Backbone interact. energy: -2.160 local terms energy: -137.170210 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -10.829 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: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -186.070901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.070901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.070901 (E_RNA) where: Base-Base interactions energy: -65.646 where: short stacking energy: -47.976 Base-Backbone interact. energy: -0.239 local terms energy: -120.185413 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: 9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -188.532099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.532099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.532099 (E_RNA) where: Base-Base interactions energy: -90.524 where: short stacking energy: -43.597 Base-Backbone interact. energy: 0.859 local terms energy: -98.867157 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: 10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -639.856030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.856030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.856030 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -204.517 Base-Backbone interact. energy: 1.121 local terms energy: -229.241409 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -584.192764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192764 (E_RNA) where: Base-Base interactions energy: -374.708 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.796 local terms energy: -208.689022 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -567.074483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.074483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.074483 (E_RNA) where: Base-Base interactions energy: -370.364 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.266 local terms energy: -196.444150 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -545.378156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378156 (E_RNA) where: Base-Base interactions energy: -347.723 where: short stacking energy: -154.642 Base-Backbone interact. energy: 0.172 local terms energy: -197.826691 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -433.791975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.791975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.791975 (E_RNA) where: Base-Base interactions energy: -253.777 where: short stacking energy: -117.777 Base-Backbone interact. energy: -2.716 local terms energy: -177.298899 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -334.241370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.241370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.241370 (E_RNA) where: Base-Base interactions energy: -184.308 where: short stacking energy: -96.021 Base-Backbone interact. energy: -0.126 local terms energy: -149.807406 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -189.447132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.447132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.447132 (E_RNA) where: Base-Base interactions energy: -66.974 where: short stacking energy: -55.118 Base-Backbone interact. energy: 0.176 local terms energy: -122.649640 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -185.229325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.229325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.229325 (E_RNA) where: Base-Base interactions energy: -64.962 where: short stacking energy: -64.208 Base-Backbone interact. energy: -0.632 local terms energy: -119.635691 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -191.120482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.120482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.120482 (E_RNA) where: Base-Base interactions energy: -68.556 where: short stacking energy: -43.679 Base-Backbone interact. energy: -0.843 local terms energy: -121.720911 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: 7.927 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -187.370524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.370524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.370524 (E_RNA) where: Base-Base interactions energy: -72.938 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.615 local terms energy: -113.818360 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -635.521533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.521533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.521533 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -190.342 Base-Backbone interact. energy: -0.555 local terms energy: -225.308299 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -62.037 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -584.754824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.754824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.754824 (E_RNA) where: Base-Base interactions energy: -368.440 where: short stacking energy: -185.191 Base-Backbone interact. energy: -0.491 local terms energy: -215.823634 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -62.787 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -571.111591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.111591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111591 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.151 local terms energy: -196.715647 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -56.504 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -549.586826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.586826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.586826 (E_RNA) where: Base-Base interactions energy: -359.286 where: short stacking energy: -152.018 Base-Backbone interact. energy: -1.790 local terms energy: -188.510925 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -26.594 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -415.656896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.656896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.656896 (E_RNA) where: Base-Base interactions energy: -259.800 where: short stacking energy: -127.184 Base-Backbone interact. energy: -0.648 local terms energy: -155.208289 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -317.104761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.104761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.104761 (E_RNA) where: Base-Base interactions energy: -172.098 where: short stacking energy: -96.363 Base-Backbone interact. energy: 0.248 local terms energy: -145.255060 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -14.829 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -207.731497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.731497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.731497 (E_RNA) where: Base-Base interactions energy: -93.282 where: short stacking energy: -58.630 Base-Backbone interact. energy: -2.879 local terms energy: -111.570884 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -187.165050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.165050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.165050 (E_RNA) where: Base-Base interactions energy: -84.296 where: short stacking energy: -61.396 Base-Backbone interact. energy: 0.257 local terms energy: -103.125520 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -174.171198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.171198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.171198 (E_RNA) where: Base-Base interactions energy: -50.951 where: short stacking energy: -45.046 Base-Backbone interact. energy: -0.973 local terms energy: -122.246855 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: 6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -182.472609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.472609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.472609 (E_RNA) where: Base-Base interactions energy: -78.087 where: short stacking energy: -26.333 Base-Backbone interact. energy: -1.023 local terms energy: -103.362555 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: 14.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -644.591412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.591412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.591412 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -195.231 Base-Backbone interact. energy: -0.062 local terms energy: -221.696570 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -589.490424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.490424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490424 (E_RNA) where: Base-Base interactions energy: -376.319 where: short stacking energy: -191.201 Base-Backbone interact. energy: -1.160 local terms energy: -212.011018 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -566.276533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.276533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276533 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -180.637 Base-Backbone interact. energy: 0.026 local terms energy: -189.670895 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -46.879 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -566.165274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.165274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165274 (E_RNA) where: Base-Base interactions energy: -364.332 where: short stacking energy: -171.716 Base-Backbone interact. energy: 0.311 local terms energy: -202.143856 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -419.020958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.020958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.020958 (E_RNA) where: Base-Base interactions energy: -241.851 where: short stacking energy: -110.941 Base-Backbone interact. energy: 3.288 local terms energy: -180.457617 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -34.929 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: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -261.925630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.925630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.925630 (E_RNA) where: Base-Base interactions energy: -125.951 where: short stacking energy: -82.049 Base-Backbone interact. energy: -1.639 local terms energy: -134.335695 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -214.932850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.932850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.932850 (E_RNA) where: Base-Base interactions energy: -74.944 where: short stacking energy: -41.862 Base-Backbone interact. energy: -1.943 local terms energy: -138.045812 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -189.639700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.639700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.639700 (E_RNA) where: Base-Base interactions energy: -81.015 where: short stacking energy: -50.406 Base-Backbone interact. energy: -0.628 local terms energy: -107.997154 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.530 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -183.409711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.409711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.409711 (E_RNA) where: Base-Base interactions energy: -63.508 where: short stacking energy: -51.541 Base-Backbone interact. energy: -0.961 local terms energy: -118.940314 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: 6.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -180.725972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.725972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.725972 (E_RNA) where: Base-Base interactions energy: -59.520 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.134 local terms energy: -121.071603 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -644.757933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.757933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.757933 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -188.658 Base-Backbone interact. energy: -0.437 local terms energy: -228.588518 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -61.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -590.081914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081914 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -181.281 Base-Backbone interact. energy: 1.627 local terms energy: -207.647077 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -56.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -569.718852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.718852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718852 (E_RNA) where: Base-Base interactions energy: -354.958 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.997 local terms energy: -213.764003 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -58.754 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -547.352853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352853 (E_RNA) where: Base-Base interactions energy: -369.770 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.354 local terms energy: -177.229413 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -433.517072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.517072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.517072 (E_RNA) where: Base-Base interactions energy: -259.304 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.416 local terms energy: -173.797579 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -279.642530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.642530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.642530 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -82.386 Base-Backbone interact. energy: -1.417 local terms energy: -145.482922 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -20.121 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -222.577453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.577453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.577453 (E_RNA) where: Base-Base interactions energy: -87.645 where: short stacking energy: -60.221 Base-Backbone interact. energy: -1.443 local terms energy: -133.490323 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -194.826697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.826697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.826697 (E_RNA) where: Base-Base interactions energy: -64.782 where: short stacking energy: -52.082 Base-Backbone interact. energy: 0.177 local terms energy: -130.221864 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -1.087 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -264.690034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.690034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.690034 (E_RNA) where: Base-Base interactions energy: -146.628 where: short stacking energy: -79.669 Base-Backbone interact. energy: -0.949 local terms energy: -117.112474 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -171.922218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.922218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.922218 (E_RNA) where: Base-Base interactions energy: -53.521 where: short stacking energy: -36.317 Base-Backbone interact. energy: 0.836 local terms energy: -119.237938 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -643.121226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.121226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.121226 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -203.563 Base-Backbone interact. energy: -0.684 local terms energy: -223.415651 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -576.702043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702043 (E_RNA) where: Base-Base interactions energy: -367.873 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.281 local terms energy: -208.547556 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -561.638495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.638495 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -180.296 Base-Backbone interact. energy: -0.066 local terms energy: -209.690243 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -59.149 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -532.619629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.619629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.619629 (E_RNA) where: Base-Base interactions energy: -340.433 where: short stacking energy: -147.544 Base-Backbone interact. energy: -2.071 local terms energy: -190.115521 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -429.168754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.168754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.168754 (E_RNA) where: Base-Base interactions energy: -247.789 where: short stacking energy: -133.574 Base-Backbone interact. energy: -0.285 local terms energy: -181.094541 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -265.951540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.951540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.951540 (E_RNA) where: Base-Base interactions energy: -132.239 where: short stacking energy: -87.618 Base-Backbone interact. energy: 0.219 local terms energy: -133.932229 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -12.116 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: 396 Temperature: 1.200000 Total energy: -229.939640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.939640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.939640 (E_RNA) where: Base-Base interactions energy: -90.412 where: short stacking energy: -65.071 Base-Backbone interact. energy: 0.233 local terms energy: -139.760479 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -181.801718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.801718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.801718 (E_RNA) where: Base-Base interactions energy: -65.082 where: short stacking energy: -44.267 Base-Backbone interact. energy: 2.590 local terms energy: -119.309396 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: 3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -261.923729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.923729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.923729 (E_RNA) where: Base-Base interactions energy: -135.496 where: short stacking energy: -64.140 Base-Backbone interact. energy: -1.690 local terms energy: -124.737876 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -162.967590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.967590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.967590 (E_RNA) where: Base-Base interactions energy: -51.760 where: short stacking energy: -39.141 Base-Backbone interact. energy: 1.148 local terms energy: -112.355281 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: 0.382 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: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -629.285382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.285382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.285382 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -202.102 Base-Backbone interact. energy: -0.563 local terms energy: -213.006245 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -66.745 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -578.181673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181673 (E_RNA) where: Base-Base interactions energy: -357.754 where: short stacking energy: -183.267 Base-Backbone interact. energy: -0.335 local terms energy: -220.092883 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -563.145808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.145808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145808 (E_RNA) where: Base-Base interactions energy: -367.656 where: short stacking energy: -177.855 Base-Backbone interact. energy: -0.740 local terms energy: -194.749756 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -536.029000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.029000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.029000 (E_RNA) where: Base-Base interactions energy: -347.581 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.574 local terms energy: -187.873951 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -26.588 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: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -423.135999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.135999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.135999 (E_RNA) where: Base-Base interactions energy: -242.567 where: short stacking energy: -129.278 Base-Backbone interact. energy: 0.980 local terms energy: -181.549169 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -32.350 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: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -255.971866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.971866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.971866 (E_RNA) where: Base-Base interactions energy: -114.629 where: short stacking energy: -99.240 Base-Backbone interact. energy: 0.278 local terms energy: -141.620037 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -16.088 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: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -192.824986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.824986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.824986 (E_RNA) where: Base-Base interactions energy: -58.396 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.645 local terms energy: -133.784419 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -5.248 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -248.982440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.982440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.982440 (E_RNA) where: Base-Base interactions energy: -123.548 where: short stacking energy: -59.696 Base-Backbone interact. energy: -1.329 local terms energy: -124.105799 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -194.661698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.661698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.661698 (E_RNA) where: Base-Base interactions energy: -63.947 where: short stacking energy: -52.673 Base-Backbone interact. energy: -0.859 local terms energy: -129.855935 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -2.938 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -167.936902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.936902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.936902 (E_RNA) where: Base-Base interactions energy: -42.515 where: short stacking energy: -35.695 Base-Backbone interact. energy: -0.859 local terms energy: -124.563436 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: 8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -643.960896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.960896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.960896 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -193.818 Base-Backbone interact. energy: -1.015 local terms energy: -224.607993 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -583.175469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.175469 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -188.612 Base-Backbone interact. energy: -0.711 local terms energy: -214.299844 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -568.601583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.601583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.601583 (E_RNA) where: Base-Base interactions energy: -361.465 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.295 local terms energy: -206.841727 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -50.237 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: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -537.499827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.499827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499827 (E_RNA) where: Base-Base interactions energy: -363.217 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.469 local terms energy: -173.814254 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -412.719214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.719214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.719214 (E_RNA) where: Base-Base interactions energy: -243.650 where: short stacking energy: -125.408 Base-Backbone interact. energy: -0.569 local terms energy: -168.500056 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -286.427921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.427921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.427921 (E_RNA) where: Base-Base interactions energy: -127.035 where: short stacking energy: -79.842 Base-Backbone interact. energy: -0.299 local terms energy: -159.094250 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -216.512228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.512228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.512228 (E_RNA) where: Base-Base interactions energy: -105.565 where: short stacking energy: -65.378 Base-Backbone interact. energy: -0.540 local terms energy: -110.406962 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: 4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -254.897507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.897507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.897507 (E_RNA) where: Base-Base interactions energy: -127.552 where: short stacking energy: -73.405 Base-Backbone interact. energy: -1.135 local terms energy: -126.211005 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -178.560446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.560446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.560446 (E_RNA) where: Base-Base interactions energy: -54.959 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.473 local terms energy: -123.128164 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: 0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -171.492165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.492165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.492165 (E_RNA) where: Base-Base interactions energy: -49.831 where: short stacking energy: -46.373 Base-Backbone interact. energy: -0.388 local terms energy: -121.272633 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -637.236943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.236943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.236943 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -191.875 Base-Backbone interact. energy: -1.487 local terms energy: -212.910257 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -65.194 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -568.850378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850378 (E_RNA) where: Base-Base interactions energy: -358.694 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.382 local terms energy: -209.774991 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -47.016 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: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -574.326591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.326591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326591 (E_RNA) where: Base-Base interactions energy: -361.113 where: short stacking energy: -179.580 Base-Backbone interact. energy: -0.032 local terms energy: -213.181948 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -52.718 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: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -544.442130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.442130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.442130 (E_RNA) where: Base-Base interactions energy: -339.157 where: short stacking energy: -154.027 Base-Backbone interact. energy: -1.314 local terms energy: -203.970740 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -42.333 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -437.234038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.234038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.234038 (E_RNA) where: Base-Base interactions energy: -253.630 where: short stacking energy: -132.548 Base-Backbone interact. energy: -0.460 local terms energy: -183.143830 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -311.437541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.437541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.437541 (E_RNA) where: Base-Base interactions energy: -170.765 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.269 local terms energy: -140.402993 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -185.069289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.069289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.069289 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -50.344 Base-Backbone interact. energy: 0.058 local terms energy: -116.402046 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -195.770872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.770872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.770872 (E_RNA) where: Base-Base interactions energy: -70.028 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.862 local terms energy: -124.880770 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -171.857769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.857769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.857769 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -36.761 Base-Backbone interact. energy: -1.351 local terms energy: -127.295370 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -22.699 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -161.547069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.547069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.547069 (E_RNA) where: Base-Base interactions energy: -48.516 where: short stacking energy: -41.298 Base-Backbone interact. energy: -0.163 local terms energy: -112.868370 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -643.258042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.258042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.258042 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -199.460 Base-Backbone interact. energy: 0.218 local terms energy: -211.323822 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -574.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297476 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -187.263 Base-Backbone interact. energy: 0.808 local terms energy: -202.755131 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -30.722 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: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -559.148588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.148588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.148588 (E_RNA) where: Base-Base interactions energy: -340.257 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.328 local terms energy: -218.563900 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -54.504 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -512.308092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.308092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308092 (E_RNA) where: Base-Base interactions energy: -313.032 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.394 local terms energy: -198.882716 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -427.202732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.202732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.202732 (E_RNA) where: Base-Base interactions energy: -237.841 where: short stacking energy: -130.411 Base-Backbone interact. energy: -0.381 local terms energy: -188.980881 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -352.049867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.049867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.049867 (E_RNA) where: Base-Base interactions energy: -218.578 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.660 local terms energy: -132.812084 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -217.991706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.991706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.991706 (E_RNA) where: Base-Base interactions energy: -67.619 where: short stacking energy: -46.730 Base-Backbone interact. energy: -0.509 local terms energy: -149.862963 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -205.648292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.648292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.648292 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -50.364 Base-Backbone interact. energy: 0.429 local terms energy: -131.086432 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -170.732380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.732380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.732380 (E_RNA) where: Base-Base interactions energy: -46.947 where: short stacking energy: -41.195 Base-Backbone interact. energy: -1.760 local terms energy: -122.025996 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: 4.471 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -161.670884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.670884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.670884 (E_RNA) where: Base-Base interactions energy: -48.275 where: short stacking energy: -45.080 Base-Backbone interact. energy: -0.536 local terms energy: -112.860292 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: 0.063 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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -623.754443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.754443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.754443 (E_RNA) where: Base-Base interactions energy: -396.275 where: short stacking energy: -188.215 Base-Backbone interact. energy: -1.105 local terms energy: -226.374350 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -65.180 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -548.984425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984425 (E_RNA) where: Base-Base interactions energy: -337.161 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.558 local terms energy: -211.265138 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.817 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -564.871287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.871287 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.590 local terms energy: -204.632380 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -57.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -516.837152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.837152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837152 (E_RNA) where: Base-Base interactions energy: -317.707 where: short stacking energy: -164.866 Base-Backbone interact. energy: -1.131 local terms energy: -197.998572 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -444.519211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.519211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.519211 (E_RNA) where: Base-Base interactions energy: -271.712 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.682 local terms energy: -172.125881 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -359.542968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.542968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.542968 (E_RNA) where: Base-Base interactions energy: -210.460 where: short stacking energy: -100.708 Base-Backbone interact. energy: -1.398 local terms energy: -147.685143 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -24.844 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: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -208.140737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.140737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.140737 (E_RNA) where: Base-Base interactions energy: -86.004 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.210 local terms energy: -121.926177 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -190.868866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.868866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.868866 (E_RNA) where: Base-Base interactions energy: -61.942 where: short stacking energy: -59.664 Base-Backbone interact. energy: -0.388 local terms energy: -128.538752 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -174.903958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.903958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.903958 (E_RNA) where: Base-Base interactions energy: -61.063 where: short stacking energy: -56.705 Base-Backbone interact. energy: -0.659 local terms energy: -113.182385 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -168.233189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.233189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.233189 (E_RNA) where: Base-Base interactions energy: -50.094 where: short stacking energy: -40.846 Base-Backbone interact. energy: -1.022 local terms energy: -117.117507 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: 7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -624.946954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.946954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.946954 (E_RNA) where: Base-Base interactions energy: -406.852 where: short stacking energy: -196.620 Base-Backbone interact. energy: -1.760 local terms energy: -216.335155 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -552.048508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.048508 (E_RNA) where: Base-Base interactions energy: -350.218 where: short stacking energy: -173.790 Base-Backbone interact. energy: -0.439 local terms energy: -201.392178 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -541.008456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008456 (E_RNA) where: Base-Base interactions energy: -334.386 where: short stacking energy: -168.086 Base-Backbone interact. energy: 1.095 local terms energy: -207.718031 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -553.417486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417486 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.992 local terms energy: -204.732585 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -54.286 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: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -437.991474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.991474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.991474 (E_RNA) where: Base-Base interactions energy: -273.336 where: short stacking energy: -140.541 Base-Backbone interact. energy: -0.786 local terms energy: -163.870251 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -380.677504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.677504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.677504 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -103.296 Base-Backbone interact. energy: -1.156 local terms energy: -135.320417 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -14.005 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -192.440223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.440223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.440223 (E_RNA) where: Base-Base interactions energy: -74.697 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.136 local terms energy: -117.607015 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -210.155232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.155232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.155232 (E_RNA) where: Base-Base interactions energy: -78.619 where: short stacking energy: -70.860 Base-Backbone interact. energy: 5.903 local terms energy: -137.439627 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -189.590553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.590553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.590553 (E_RNA) where: Base-Base interactions energy: -67.435 where: short stacking energy: -42.470 Base-Backbone interact. energy: -0.344 local terms energy: -121.811699 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: 8.452 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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -156.931359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.931359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.931359 (E_RNA) where: Base-Base interactions energy: -42.409 where: short stacking energy: -34.524 Base-Backbone interact. energy: -1.217 local terms energy: -113.305495 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: 3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -626.793639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.793639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.793639 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -189.639 Base-Backbone interact. energy: -0.456 local terms energy: -218.417650 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -559.426375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426375 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -174.018 Base-Backbone interact. energy: 0.129 local terms energy: -206.564739 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -528.731867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.731867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.731867 (E_RNA) where: Base-Base interactions energy: -333.006 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.844 local terms energy: -194.882612 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -538.077357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.077357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077357 (E_RNA) where: Base-Base interactions energy: -331.217 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.631 local terms energy: -206.229246 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -414.155495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.155495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.155495 (E_RNA) where: Base-Base interactions energy: -258.152 where: short stacking energy: -118.484 Base-Backbone interact. energy: -1.441 local terms energy: -154.562616 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -383.446751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.446751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.446751 (E_RNA) where: Base-Base interactions energy: -223.949 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.300 local terms energy: -159.197221 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -224.381708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.381708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.381708 (E_RNA) where: Base-Base interactions energy: -96.734 where: short stacking energy: -61.155 Base-Backbone interact. energy: -1.567 local terms energy: -126.080388 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: 5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -189.086054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.086054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.086054 (E_RNA) where: Base-Base interactions energy: -81.976 where: short stacking energy: -56.244 Base-Backbone interact. energy: 1.553 local terms energy: -108.663227 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -180.950856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.950856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.950856 (E_RNA) where: Base-Base interactions energy: -62.071 where: short stacking energy: -38.845 Base-Backbone interact. energy: -0.014 local terms energy: -118.865798 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: 12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -160.455811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.455811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.455811 (E_RNA) where: Base-Base interactions energy: -49.905 where: short stacking energy: -31.713 Base-Backbone interact. energy: -1.021 local terms energy: -109.529374 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: 11.680 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: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -623.980534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.980534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.980534 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -204.618 Base-Backbone interact. energy: -1.205 local terms energy: -205.602904 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -566.165233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.165233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165233 (E_RNA) where: Base-Base interactions energy: -353.951 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.143 local terms energy: -212.071387 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -552.888737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.888737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888737 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.110 local terms energy: -190.003770 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -482.880224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.880224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.880224 (E_RNA) where: Base-Base interactions energy: -299.513 where: short stacking energy: -136.897 Base-Backbone interact. energy: 0.608 local terms energy: -183.974904 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -420.990249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.990249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.990249 (E_RNA) where: Base-Base interactions energy: -252.716 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.603 local terms energy: -167.670959 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -409.821037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.821037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.821037 (E_RNA) where: Base-Base interactions energy: -244.402 where: short stacking energy: -131.248 Base-Backbone interact. energy: 0.468 local terms energy: -165.887009 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -31.190 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: 404 Temperature: 1.200000 Total energy: -273.852064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.852064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.852064 (E_RNA) where: Base-Base interactions energy: -130.912 where: short stacking energy: -79.930 Base-Backbone interact. energy: 0.245 local terms energy: -143.185036 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -205.886914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.886914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.886914 (E_RNA) where: Base-Base interactions energy: -69.161 where: short stacking energy: -55.213 Base-Backbone interact. energy: 2.302 local terms energy: -139.027955 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -207.070991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.070991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.070991 (E_RNA) where: Base-Base interactions energy: -83.400 where: short stacking energy: -60.896 Base-Backbone interact. energy: -0.095 local terms energy: -123.575609 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -180.468991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.468991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.468991 (E_RNA) where: Base-Base interactions energy: -53.674 where: short stacking energy: -48.669 Base-Backbone interact. energy: -0.343 local terms energy: -126.451502 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -624.006653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.006653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.006653 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -189.631 Base-Backbone interact. energy: -1.204 local terms energy: -212.940460 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -54.693 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: 405 Temperature: 0.950000 Total energy: -593.077395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.077395 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -181.724 Base-Backbone interact. energy: -0.029 local terms energy: -210.341233 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -547.707616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.707616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.707616 (E_RNA) where: Base-Base interactions energy: -354.687 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.255 local terms energy: -192.765747 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -460.852672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.852672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.852672 (E_RNA) where: Base-Base interactions energy: -281.236 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.532 local terms energy: -179.084673 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -470.704927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.704927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.704927 (E_RNA) where: Base-Base interactions energy: -284.252 where: short stacking energy: -124.733 Base-Backbone interact. energy: 0.461 local terms energy: -186.914537 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -43.906 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -410.117502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.117502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.117502 (E_RNA) where: Base-Base interactions energy: -254.369 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.653 local terms energy: -155.095670 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -294.781321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.781321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.781321 (E_RNA) where: Base-Base interactions energy: -165.307 where: short stacking energy: -100.927 Base-Backbone interact. energy: 1.603 local terms energy: -131.077628 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -235.150307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.150307 (E_RNA) where: Base-Base interactions energy: -96.115 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.207 local terms energy: -138.827801 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -169.833774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.833774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.833774 (E_RNA) where: Base-Base interactions energy: -49.171 where: short stacking energy: -45.018 Base-Backbone interact. energy: -0.553 local terms energy: -120.110025 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -29.319 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: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -168.108855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.108855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.108855 (E_RNA) where: Base-Base interactions energy: -55.231 where: short stacking energy: -53.069 Base-Backbone interact. energy: 0.145 local terms energy: -113.022586 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: 3.222 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -625.537345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.537345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.537345 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -193.286 Base-Backbone interact. energy: 0.062 local terms energy: -227.831798 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -30.909 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -583.450417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.450417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.450417 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -186.092 Base-Backbone interact. energy: -0.515 local terms energy: -213.111343 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -56.071 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: 406 Temperature: 1.000000 Total energy: -550.018562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.018562 (E_RNA) where: Base-Base interactions energy: -337.440 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.225 local terms energy: -212.353840 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -462.983207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.983207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.983207 (E_RNA) where: Base-Base interactions energy: -284.112 where: short stacking energy: -129.900 Base-Backbone interact. energy: 0.770 local terms energy: -179.640717 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -429.388076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.388076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.388076 (E_RNA) where: Base-Base interactions energy: -259.108 where: short stacking energy: -117.399 Base-Backbone interact. energy: 1.104 local terms energy: -171.384200 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -408.244400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.244400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.244400 (E_RNA) where: Base-Base interactions energy: -238.353 where: short stacking energy: -124.500 Base-Backbone interact. energy: 1.695 local terms energy: -171.586602 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -215.263111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.263111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.263111 (E_RNA) where: Base-Base interactions energy: -72.100 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.484 local terms energy: -142.678194 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -210.754147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.754147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.754147 (E_RNA) where: Base-Base interactions energy: -65.021 where: short stacking energy: -54.812 Base-Backbone interact. energy: -1.968 local terms energy: -143.764330 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -20.798 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -177.399158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.399158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.399158 (E_RNA) where: Base-Base interactions energy: -63.021 where: short stacking energy: -52.536 Base-Backbone interact. energy: -0.531 local terms energy: -113.846800 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: 2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -182.939879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.939879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.939879 (E_RNA) where: Base-Base interactions energy: -62.435 where: short stacking energy: -45.462 Base-Backbone interact. energy: 0.421 local terms energy: -120.926272 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -638.330013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.330013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.330013 (E_RNA) where: Base-Base interactions energy: -413.924 where: short stacking energy: -207.400 Base-Backbone interact. energy: -0.727 local terms energy: -223.678771 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -67.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -569.934466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934466 (E_RNA) where: Base-Base interactions energy: -362.276 where: short stacking energy: -183.735 Base-Backbone interact. energy: -0.074 local terms energy: -207.583981 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -561.240157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240157 (E_RNA) where: Base-Base interactions energy: -352.120 where: short stacking energy: -162.287 Base-Backbone interact. energy: -1.043 local terms energy: -208.076382 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -50.975 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -478.240479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.240479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.240479 (E_RNA) where: Base-Base interactions energy: -291.448 where: short stacking energy: -146.235 Base-Backbone interact. energy: -1.063 local terms energy: -185.730118 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -469.835395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.835395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.835395 (E_RNA) where: Base-Base interactions energy: -278.855 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.798 local terms energy: -190.182151 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -419.023769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.023769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.023769 (E_RNA) where: Base-Base interactions energy: -249.664 where: short stacking energy: -126.279 Base-Backbone interact. energy: -1.444 local terms energy: -167.916091 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -251.156408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.156408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.156408 (E_RNA) where: Base-Base interactions energy: -111.288 where: short stacking energy: -65.086 Base-Backbone interact. energy: -2.008 local terms energy: -137.861057 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -9.791 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -200.064235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.064235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.064235 (E_RNA) where: Base-Base interactions energy: -75.886 where: short stacking energy: -54.799 Base-Backbone interact. energy: -1.045 local terms energy: -123.133431 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -173.392175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.392175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.392175 (E_RNA) where: Base-Base interactions energy: -55.052 where: short stacking energy: -41.954 Base-Backbone interact. energy: -0.403 local terms energy: -117.937002 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -170.043491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.043491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.043491 (E_RNA) where: Base-Base interactions energy: -46.316 where: short stacking energy: -43.625 Base-Backbone interact. energy: 0.111 local terms energy: -123.839064 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -624.983294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.983294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.983294 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -189.574 Base-Backbone interact. energy: 0.334 local terms energy: -212.300835 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -584.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.937313 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -184.779 Base-Backbone interact. energy: -0.018 local terms energy: -206.649007 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -564.554083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.554083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.554083 (E_RNA) where: Base-Base interactions energy: -364.664 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.413 local terms energy: -199.477750 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -430.390515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.390515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.390515 (E_RNA) where: Base-Base interactions energy: -276.218 where: short stacking energy: -125.258 Base-Backbone interact. energy: 1.346 local terms energy: -155.518471 where: bonds (distance) C4'-P energy: -36.814 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -450.441389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.441389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.441389 (E_RNA) where: Base-Base interactions energy: -277.107 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.769 local terms energy: -172.565722 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -392.900972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.900972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.900972 (E_RNA) where: Base-Base interactions energy: -224.085 where: short stacking energy: -116.330 Base-Backbone interact. energy: 1.507 local terms energy: -170.323151 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -38.088 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -200.321615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.321615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.321615 (E_RNA) where: Base-Base interactions energy: -75.255 where: short stacking energy: -57.767 Base-Backbone interact. energy: 0.957 local terms energy: -126.023764 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -207.947658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.947658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.947658 (E_RNA) where: Base-Base interactions energy: -66.455 where: short stacking energy: -46.175 Base-Backbone interact. energy: -1.231 local terms energy: -140.262323 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: 6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -178.257832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.257832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.257832 (E_RNA) where: Base-Base interactions energy: -52.849 where: short stacking energy: -47.714 Base-Backbone interact. energy: 2.179 local terms energy: -127.587820 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -177.748026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.748026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.748026 (E_RNA) where: Base-Base interactions energy: -79.689 where: short stacking energy: -48.222 Base-Backbone interact. energy: -0.686 local terms energy: -97.373397 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: 5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -627.095478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.095478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.095478 (E_RNA) where: Base-Base interactions energy: -406.980 where: short stacking energy: -187.910 Base-Backbone interact. energy: -0.901 local terms energy: -219.214372 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -565.420208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.420208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.420208 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.329 local terms energy: -206.670138 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -578.125438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.125438 (E_RNA) where: Base-Base interactions energy: -357.107 where: short stacking energy: -177.954 Base-Backbone interact. energy: -0.312 local terms energy: -220.705896 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -58.107 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -443.737763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.737763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.737763 (E_RNA) where: Base-Base interactions energy: -266.223 where: short stacking energy: -132.995 Base-Backbone interact. energy: -0.357 local terms energy: -177.157672 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -37.283 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -412.912856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.912856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.912856 (E_RNA) where: Base-Base interactions energy: -245.399 where: short stacking energy: -106.531 Base-Backbone interact. energy: 0.043 local terms energy: -167.557361 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -383.459860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.459860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.459860 (E_RNA) where: Base-Base interactions energy: -218.769 where: short stacking energy: -119.370 Base-Backbone interact. energy: 0.313 local terms energy: -165.004660 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -212.159138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.159138 (E_RNA) where: Base-Base interactions energy: -81.434 where: short stacking energy: -74.976 Base-Backbone interact. energy: -0.405 local terms energy: -130.320153 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -198.554309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.554309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.554309 (E_RNA) where: Base-Base interactions energy: -56.750 where: short stacking energy: -50.883 Base-Backbone interact. energy: -0.255 local terms energy: -141.549261 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -3.083 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -221.607377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.607377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.607377 (E_RNA) where: Base-Base interactions energy: -95.062 where: short stacking energy: -59.732 Base-Backbone interact. energy: 1.350 local terms energy: -127.895359 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -165.996988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.996988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.996988 (E_RNA) where: Base-Base interactions energy: -55.029 where: short stacking energy: -46.490 Base-Backbone interact. energy: 0.080 local terms energy: -111.047730 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: 6.355 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -630.150488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.150488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.150488 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -185.967 Base-Backbone interact. energy: -0.106 local terms energy: -217.001964 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -29.401 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: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -577.770293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.770293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770293 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.117 local terms energy: -210.190759 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -560.087799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.087799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.087799 (E_RNA) where: Base-Base interactions energy: -352.379 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.709 local terms energy: -207.000146 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -461.559426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.559426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.559426 (E_RNA) where: Base-Base interactions energy: -296.632 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.864 local terms energy: -164.063358 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -395.543800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.543800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.543800 (E_RNA) where: Base-Base interactions energy: -228.527 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.033 local terms energy: -166.984539 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -394.574001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.574001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.574001 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.598 local terms energy: -158.501512 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -264.788807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.788807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.788807 (E_RNA) where: Base-Base interactions energy: -123.170 where: short stacking energy: -63.853 Base-Backbone interact. energy: -0.864 local terms energy: -140.755218 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -208.417222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.417222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.417222 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -65.468 Base-Backbone interact. energy: 1.243 local terms energy: -141.041199 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -7.774 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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -188.784985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.784985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.784985 (E_RNA) where: Base-Base interactions energy: -75.298 where: short stacking energy: -45.493 Base-Backbone interact. energy: -0.759 local terms energy: -112.727587 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: 0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -184.766845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.766845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.766845 (E_RNA) where: Base-Base interactions energy: -89.901 where: short stacking energy: -49.613 Base-Backbone interact. energy: 0.915 local terms energy: -95.781204 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: 4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -642.852807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.852807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.852807 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -194.065 Base-Backbone interact. energy: -0.913 local terms energy: -218.557184 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -585.184671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.184671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.184671 (E_RNA) where: Base-Base interactions energy: -379.337 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.184 local terms energy: -205.663987 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -54.146 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -541.625456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.625456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625456 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -172.795 Base-Backbone interact. energy: 0.315 local terms energy: -190.637373 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -458.846476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.846476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.846476 (E_RNA) where: Base-Base interactions energy: -279.998 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.359 local terms energy: -178.489536 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -420.823221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.823221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.823221 (E_RNA) where: Base-Base interactions energy: -248.157 where: short stacking energy: -108.249 Base-Backbone interact. energy: -0.732 local terms energy: -171.933776 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -394.404425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.404425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.404425 (E_RNA) where: Base-Base interactions energy: -234.040 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.994 local terms energy: -159.370394 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -264.468947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.468947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.468947 (E_RNA) where: Base-Base interactions energy: -122.308 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.604 local terms energy: -141.556672 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -12.215 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: 411 Temperature: 1.250000 Total energy: -189.483657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.483657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.483657 (E_RNA) where: Base-Base interactions energy: -77.598 where: short stacking energy: -50.980 Base-Backbone interact. energy: -1.184 local terms energy: -110.701574 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: 1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -170.767676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.767676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.767676 (E_RNA) where: Base-Base interactions energy: -48.781 where: short stacking energy: -44.617 Base-Backbone interact. energy: -0.752 local terms energy: -121.234326 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: 7.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -174.744868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.744868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.744868 (E_RNA) where: Base-Base interactions energy: -66.917 where: short stacking energy: -57.113 Base-Backbone interact. energy: -1.212 local terms energy: -106.615793 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: 2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -654.165750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.165750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.165750 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -206.657 Base-Backbone interact. energy: -1.201 local terms energy: -223.475693 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -585.905462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905462 (E_RNA) where: Base-Base interactions energy: -375.316 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.912 local terms energy: -209.677248 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -570.728840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.728840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728840 (E_RNA) where: Base-Base interactions energy: -360.494 where: short stacking energy: -188.931 Base-Backbone interact. energy: -0.695 local terms energy: -209.540253 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -461.239996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.239996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.239996 (E_RNA) where: Base-Base interactions energy: -277.550 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.680 local terms energy: -183.009789 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -412.871345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.871345 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.636 local terms energy: -166.718891 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -361.321579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.321579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.321579 (E_RNA) where: Base-Base interactions energy: -194.170 where: short stacking energy: -96.431 Base-Backbone interact. energy: 1.191 local terms energy: -168.342194 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -208.083346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.083346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.083346 (E_RNA) where: Base-Base interactions energy: -85.817 where: short stacking energy: -63.192 Base-Backbone interact. energy: 0.781 local terms energy: -123.047634 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -234.155917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.155917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.155917 (E_RNA) where: Base-Base interactions energy: -114.884 where: short stacking energy: -69.441 Base-Backbone interact. energy: -0.675 local terms energy: -118.597168 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -1.145 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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -190.110607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.110607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.110607 (E_RNA) where: Base-Base interactions energy: -69.239 where: short stacking energy: -45.726 Base-Backbone interact. energy: 0.787 local terms energy: -121.658648 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -173.797773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.797773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.797773 (E_RNA) where: Base-Base interactions energy: -45.522 where: short stacking energy: -40.387 Base-Backbone interact. energy: -0.146 local terms energy: -128.130022 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -652.940980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.940980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.940980 (E_RNA) where: Base-Base interactions energy: -415.145 where: short stacking energy: -201.613 Base-Backbone interact. energy: -0.300 local terms energy: -237.496228 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -567.247883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247883 (E_RNA) where: Base-Base interactions energy: -365.168 where: short stacking energy: -180.742 Base-Backbone interact. energy: 1.124 local terms energy: -203.204241 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -558.395539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.395539 (E_RNA) where: Base-Base interactions energy: -347.140 where: short stacking energy: -171.479 Base-Backbone interact. energy: 1.192 local terms energy: -212.448178 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -472.043940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.043940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.043940 (E_RNA) where: Base-Base interactions energy: -290.969 where: short stacking energy: -132.915 Base-Backbone interact. energy: -0.894 local terms energy: -180.181277 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -415.618823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.618823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.618823 (E_RNA) where: Base-Base interactions energy: -236.055 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.337 local terms energy: -179.227390 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -362.092388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.092388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.092388 (E_RNA) where: Base-Base interactions energy: -193.590 where: short stacking energy: -112.382 Base-Backbone interact. energy: -1.095 local terms energy: -167.406729 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -207.361361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.361361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.361361 (E_RNA) where: Base-Base interactions energy: -84.804 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.281 local terms energy: -122.276258 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -192.786158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.786158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.786158 (E_RNA) where: Base-Base interactions energy: -78.248 where: short stacking energy: -66.940 Base-Backbone interact. energy: 0.337 local terms energy: -114.875018 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -190.858227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.858227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.858227 (E_RNA) where: Base-Base interactions energy: -48.330 where: short stacking energy: -46.346 Base-Backbone interact. energy: -0.698 local terms energy: -141.830677 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -176.516703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.516703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.516703 (E_RNA) where: Base-Base interactions energy: -68.858 where: short stacking energy: -46.087 Base-Backbone interact. energy: -0.819 local terms energy: -106.839171 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: 8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -650.976385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.976385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.976385 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -202.463 Base-Backbone interact. energy: -1.067 local terms energy: -218.269482 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -570.775792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.775792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.775792 (E_RNA) where: Base-Base interactions energy: -349.618 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.341 local terms energy: -220.817460 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -525.087868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.087868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.087868 (E_RNA) where: Base-Base interactions energy: -338.659 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.472 local terms energy: -185.956421 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -46.814 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -486.222530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.222530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.222530 (E_RNA) where: Base-Base interactions energy: -300.022 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.636 local terms energy: -185.565156 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -27.771 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: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -415.168027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.168027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.168027 (E_RNA) where: Base-Base interactions energy: -242.316 where: short stacking energy: -120.253 Base-Backbone interact. energy: -1.502 local terms energy: -171.349173 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -345.231343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.231343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.231343 (E_RNA) where: Base-Base interactions energy: -193.528 where: short stacking energy: -103.110 Base-Backbone interact. energy: 0.473 local terms energy: -152.176614 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -16.872 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -222.791859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.791859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.791859 (E_RNA) where: Base-Base interactions energy: -100.727 where: short stacking energy: -71.278 Base-Backbone interact. energy: -1.701 local terms energy: -120.364613 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -208.166268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.166268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166268 (E_RNA) where: Base-Base interactions energy: -76.297 where: short stacking energy: -59.992 Base-Backbone interact. energy: 0.064 local terms energy: -131.933938 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: 5.292 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: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -181.615176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.615176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.615176 (E_RNA) where: Base-Base interactions energy: -61.775 where: short stacking energy: -55.900 Base-Backbone interact. energy: -0.751 local terms energy: -119.089088 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: 5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -168.298492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.298492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.298492 (E_RNA) where: Base-Base interactions energy: -56.255 where: short stacking energy: -49.800 Base-Backbone interact. energy: 0.668 local terms energy: -112.711266 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -644.656331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.656331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.656331 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -210.281 Base-Backbone interact. energy: -0.343 local terms energy: -224.747435 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -66.007 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -599.225227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225227 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -186.683 Base-Backbone interact. energy: 1.415 local terms energy: -205.150347 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -518.227485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.227485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.227485 (E_RNA) where: Base-Base interactions energy: -310.331 where: short stacking energy: -137.452 Base-Backbone interact. energy: 0.213 local terms energy: -208.110078 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -470.767239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.767239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767239 (E_RNA) where: Base-Base interactions energy: -295.149 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.266 local terms energy: -175.352716 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -445.312036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.312036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.312036 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.677 local terms energy: -185.714096 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -32.304 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -322.044647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.044647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.044647 (E_RNA) where: Base-Base interactions energy: -179.965 where: short stacking energy: -94.061 Base-Backbone interact. energy: -1.218 local terms energy: -140.861420 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -214.042473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.042473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.042473 (E_RNA) where: Base-Base interactions energy: -84.768 where: short stacking energy: -55.786 Base-Backbone interact. energy: -0.479 local terms energy: -128.795380 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -196.487025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.487025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.487025 (E_RNA) where: Base-Base interactions energy: -57.352 where: short stacking energy: -45.051 Base-Backbone interact. energy: 0.484 local terms energy: -139.618805 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -178.760055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.760055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.760055 (E_RNA) where: Base-Base interactions energy: -57.081 where: short stacking energy: -53.753 Base-Backbone interact. energy: -1.403 local terms energy: -120.276706 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: 7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -167.140872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.140872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.140872 (E_RNA) where: Base-Base interactions energy: -53.100 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.622 local terms energy: -113.418908 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -629.222832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.222832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.222832 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -192.137 Base-Backbone interact. energy: -0.114 local terms energy: -227.630120 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -65.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -586.061453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.061453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.061453 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -177.246 Base-Backbone interact. energy: 0.137 local terms energy: -206.069208 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -495.695654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.695654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695654 (E_RNA) where: Base-Base interactions energy: -305.067 where: short stacking energy: -153.749 Base-Backbone interact. energy: -2.029 local terms energy: -188.598938 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -506.828632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.828632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.828632 (E_RNA) where: Base-Base interactions energy: -321.026 where: short stacking energy: -173.127 Base-Backbone interact. energy: 1.903 local terms energy: -187.706038 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -472.335024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.335024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.335024 (E_RNA) where: Base-Base interactions energy: -291.566 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.430 local terms energy: -180.338720 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -318.811881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.811881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.811881 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -93.100 Base-Backbone interact. energy: -0.581 local terms energy: -160.736241 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -214.500548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.500548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.500548 (E_RNA) where: Base-Base interactions energy: -92.348 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.655 local terms energy: -121.497293 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: 4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -191.461224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.461224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.461224 (E_RNA) where: Base-Base interactions energy: -68.241 where: short stacking energy: -54.758 Base-Backbone interact. energy: -0.363 local terms energy: -122.857688 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -192.067001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.067001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.067001 (E_RNA) where: Base-Base interactions energy: -69.566 where: short stacking energy: -46.699 Base-Backbone interact. energy: 0.813 local terms energy: -123.314170 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: 9.970 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -178.304049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.304049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.304049 (E_RNA) where: Base-Base interactions energy: -66.007 where: short stacking energy: -32.021 Base-Backbone interact. energy: -0.881 local terms energy: -111.416328 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: 16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -649.077465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.077465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.077465 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -204.415 Base-Backbone interact. energy: -0.051 local terms energy: -224.300446 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -67.721 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: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -573.717597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.717597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717597 (E_RNA) where: Base-Base interactions energy: -384.630 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.012 local terms energy: -189.075034 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -484.498324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.498324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498324 (E_RNA) where: Base-Base interactions energy: -292.720 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.086 local terms energy: -191.692212 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -494.172287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.172287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.172287 (E_RNA) where: Base-Base interactions energy: -307.329 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.697 local terms energy: -186.146644 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -40.827 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: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -498.141616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.141616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.141616 (E_RNA) where: Base-Base interactions energy: -307.767 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.781 local terms energy: -189.593395 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -24.444 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -343.927001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.927001 (E_RNA) where: Base-Base interactions energy: -187.813 where: short stacking energy: -96.236 Base-Backbone interact. energy: -1.234 local terms energy: -154.880381 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -212.245041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.245041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.245041 (E_RNA) where: Base-Base interactions energy: -78.244 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.740 local terms energy: -133.261347 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -192.732683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.732683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.732683 (E_RNA) where: Base-Base interactions energy: -65.220 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.558 local terms energy: -126.954143 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -178.942104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.942104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.942104 (E_RNA) where: Base-Base interactions energy: -50.800 where: short stacking energy: -25.808 Base-Backbone interact. energy: -0.615 local terms energy: -127.526896 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: 13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -170.344003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.344003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.344003 (E_RNA) where: Base-Base interactions energy: -58.516 where: short stacking energy: -43.748 Base-Backbone interact. energy: -0.275 local terms energy: -111.552468 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: 3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -650.283207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.283207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.283207 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -199.075 Base-Backbone interact. energy: -0.247 local terms energy: -228.892427 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -605.288553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288553 (E_RNA) where: Base-Base interactions energy: -394.035 where: short stacking energy: -167.526 Base-Backbone interact. energy: 0.690 local terms energy: -211.943393 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -527.643196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.643196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.643196 (E_RNA) where: Base-Base interactions energy: -326.901 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.163 local terms energy: -200.579243 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -51.180 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: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -439.422282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.422282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.422282 (E_RNA) where: Base-Base interactions energy: -255.672 where: short stacking energy: -120.164 Base-Backbone interact. energy: 0.305 local terms energy: -184.055894 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -30.898 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -467.733714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.733714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.733714 (E_RNA) where: Base-Base interactions energy: -271.482 where: short stacking energy: -146.088 Base-Backbone interact. energy: -0.247 local terms energy: -196.004905 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -344.456841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.456841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.456841 (E_RNA) where: Base-Base interactions energy: -180.075 where: short stacking energy: -101.845 Base-Backbone interact. energy: -0.707 local terms energy: -163.674506 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -199.423335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.423335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.423335 (E_RNA) where: Base-Base interactions energy: -86.969 where: short stacking energy: -53.402 Base-Backbone interact. energy: 0.338 local terms energy: -112.792642 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -194.978702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.978702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.978702 (E_RNA) where: Base-Base interactions energy: -88.974 where: short stacking energy: -72.717 Base-Backbone interact. energy: 0.842 local terms energy: -106.847123 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: 7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -187.235160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.235160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.235160 (E_RNA) where: Base-Base interactions energy: -57.301 where: short stacking energy: -47.805 Base-Backbone interact. energy: -1.011 local terms energy: -128.922496 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: 5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -174.854619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.854619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.854619 (E_RNA) where: Base-Base interactions energy: -64.956 where: short stacking energy: -52.693 Base-Backbone interact. energy: -1.441 local terms energy: -108.457971 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: 6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -637.581234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.581234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.581234 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -186.996 Base-Backbone interact. energy: -0.364 local terms energy: -214.604166 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -64.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -608.302787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.302787 (E_RNA) where: Base-Base interactions energy: -396.644 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.960 local terms energy: -210.698295 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -29.986 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -549.256563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.256563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.256563 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.037 local terms energy: -193.735141 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -54.667 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: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -473.518622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.518622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.518622 (E_RNA) where: Base-Base interactions energy: -285.559 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.382 local terms energy: -187.577595 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -418.121373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.121373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.121373 (E_RNA) where: Base-Base interactions energy: -236.580 where: short stacking energy: -113.859 Base-Backbone interact. energy: -0.969 local terms energy: -180.572914 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -324.984813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.984813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.984813 (E_RNA) where: Base-Base interactions energy: -170.283 where: short stacking energy: -95.174 Base-Backbone interact. energy: -0.130 local terms energy: -154.571613 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -199.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.714070 (E_RNA) where: Base-Base interactions energy: -76.359 where: short stacking energy: -63.442 Base-Backbone interact. energy: 3.588 local terms energy: -126.943141 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -3.343 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -189.290020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.290020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.290020 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -58.773 Base-Backbone interact. energy: 0.867 local terms energy: -122.722874 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -196.910575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.910575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.910575 (E_RNA) where: Base-Base interactions energy: -60.402 where: short stacking energy: -57.601 Base-Backbone interact. energy: -1.296 local terms energy: -135.212773 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -183.727418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.727418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.727418 (E_RNA) where: Base-Base interactions energy: -65.897 where: short stacking energy: -54.058 Base-Backbone interact. energy: 0.225 local terms energy: -118.055239 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -625.434549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.434549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.434549 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -194.837 Base-Backbone interact. energy: 0.301 local terms energy: -217.096337 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -64.395 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -618.567158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.567158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.567158 (E_RNA) where: Base-Base interactions energy: -404.940 where: short stacking energy: -182.037 Base-Backbone interact. energy: 0.020 local terms energy: -213.647273 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -60.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -446.848037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.848037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.848037 (E_RNA) where: Base-Base interactions energy: -264.530 where: short stacking energy: -153.925 Base-Backbone interact. energy: 0.401 local terms energy: -182.719776 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -37.059 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -557.065905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.065905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.065905 (E_RNA) where: Base-Base interactions energy: -344.030 where: short stacking energy: -170.226 Base-Backbone interact. energy: -1.268 local terms energy: -211.768524 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -423.201198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.201198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.201198 (E_RNA) where: Base-Base interactions energy: -263.678 where: short stacking energy: -118.949 Base-Backbone interact. energy: 1.195 local terms energy: -160.718100 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -307.189445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.189445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.189445 (E_RNA) where: Base-Base interactions energy: -151.501 where: short stacking energy: -91.241 Base-Backbone interact. energy: 1.900 local terms energy: -157.588328 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -234.771225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.771225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.771225 (E_RNA) where: Base-Base interactions energy: -92.217 where: short stacking energy: -63.783 Base-Backbone interact. energy: -0.173 local terms energy: -142.381315 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -203.366340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.366340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.366340 (E_RNA) where: Base-Base interactions energy: -80.803 where: short stacking energy: -79.634 Base-Backbone interact. energy: -0.765 local terms energy: -121.797756 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -213.585692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.585692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.585692 (E_RNA) where: Base-Base interactions energy: -94.612 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.166 local terms energy: -118.807987 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -187.801106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.801106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.801106 (E_RNA) where: Base-Base interactions energy: -81.703 where: short stacking energy: -53.835 Base-Backbone interact. energy: 0.121 local terms energy: -106.219310 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -631.217446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.217446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.217446 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -198.264 Base-Backbone interact. energy: -0.889 local terms energy: -205.976614 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -59.528 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -636.198065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.198065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.198065 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -197.055 Base-Backbone interact. energy: -0.391 local terms energy: -225.313094 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -65.387 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: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -488.344547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.344547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.344547 (E_RNA) where: Base-Base interactions energy: -287.937 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.221 local terms energy: -200.186236 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -551.315865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.315865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.315865 (E_RNA) where: Base-Base interactions energy: -357.164 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.204 local terms energy: -193.948441 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -440.748094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.748094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.748094 (E_RNA) where: Base-Base interactions energy: -275.713 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.968 local terms energy: -164.066720 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -30.412 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -361.658890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.658890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.658890 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -115.158 Base-Backbone interact. energy: -1.161 local terms energy: -164.444926 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -28.596 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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -216.584558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.584558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.584558 (E_RNA) where: Base-Base interactions energy: -83.683 where: short stacking energy: -67.052 Base-Backbone interact. energy: -0.309 local terms energy: -132.593229 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -197.205074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.205074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.205074 (E_RNA) where: Base-Base interactions energy: -71.897 where: short stacking energy: -59.864 Base-Backbone interact. energy: -0.647 local terms energy: -124.660393 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: 0.656 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -174.876128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.876128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.876128 (E_RNA) where: Base-Base interactions energy: -51.144 where: short stacking energy: -42.759 Base-Backbone interact. energy: -1.169 local terms energy: -122.563770 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: 4.598 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -184.454594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.454594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.454594 (E_RNA) where: Base-Base interactions energy: -60.441 where: short stacking energy: -52.767 Base-Backbone interact. energy: 2.345 local terms energy: -126.358685 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -651.100178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.100178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.100178 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -194.905 Base-Backbone interact. energy: -1.276 local terms energy: -220.471893 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -608.153512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.153512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.153512 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -167.088 Base-Backbone interact. energy: -1.680 local terms energy: -208.882166 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -564.106650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.106650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106650 (E_RNA) where: Base-Base interactions energy: -361.658 where: short stacking energy: -177.210 Base-Backbone interact. energy: -1.028 local terms energy: -201.420315 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -472.114847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.114847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.114847 (E_RNA) where: Base-Base interactions energy: -276.981 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.280 local terms energy: -194.853154 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -432.219007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.219007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.219007 (E_RNA) where: Base-Base interactions energy: -253.317 where: short stacking energy: -125.486 Base-Backbone interact. energy: -0.229 local terms energy: -178.672951 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -351.822300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.822300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.822300 (E_RNA) where: Base-Base interactions energy: -184.772 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.756 local terms energy: -166.294121 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -198.613237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.613237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.613237 (E_RNA) where: Base-Base interactions energy: -54.900 where: short stacking energy: -39.160 Base-Backbone interact. energy: -0.473 local terms energy: -143.240166 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -189.394732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.394732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.394732 (E_RNA) where: Base-Base interactions energy: -71.281 where: short stacking energy: -57.582 Base-Backbone interact. energy: -0.727 local terms energy: -117.385990 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -172.771309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.771309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.771309 (E_RNA) where: Base-Base interactions energy: -58.330 where: short stacking energy: -35.653 Base-Backbone interact. energy: -0.580 local terms energy: -113.861448 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: 9.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -175.081135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.081135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.081135 (E_RNA) where: Base-Base interactions energy: -68.637 where: short stacking energy: -44.644 Base-Backbone interact. energy: -0.973 local terms energy: -105.471147 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -646.660294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.660294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.660294 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -208.653 Base-Backbone interact. energy: -0.441 local terms energy: -211.988949 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -56.962 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: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -595.096064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096064 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -177.013 Base-Backbone interact. energy: -1.971 local terms energy: -213.020019 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -58.212 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -560.726603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.726603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726603 (E_RNA) where: Base-Base interactions energy: -345.175 where: short stacking energy: -170.787 Base-Backbone interact. energy: 0.023 local terms energy: -215.574928 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -57.139 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -494.012830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.012830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.012830 (E_RNA) where: Base-Base interactions energy: -312.091 where: short stacking energy: -162.858 Base-Backbone interact. energy: 0.138 local terms energy: -182.059274 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -450.055785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.055785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.055785 (E_RNA) where: Base-Base interactions energy: -278.142 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.684 local terms energy: -171.229343 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -36.404 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -337.955881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.955881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.955881 (E_RNA) where: Base-Base interactions energy: -181.034 where: short stacking energy: -96.372 Base-Backbone interact. energy: 0.611 local terms energy: -157.532767 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -220.031694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.031694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.031694 (E_RNA) where: Base-Base interactions energy: -75.580 where: short stacking energy: -67.948 Base-Backbone interact. energy: 0.418 local terms energy: -144.869524 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -203.931330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.931330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.931330 (E_RNA) where: Base-Base interactions energy: -54.515 where: short stacking energy: -50.216 Base-Backbone interact. energy: -0.417 local terms energy: -148.999442 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -187.400335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.400335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.400335 (E_RNA) where: Base-Base interactions energy: -71.523 where: short stacking energy: -62.720 Base-Backbone interact. energy: 2.665 local terms energy: -118.541730 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -198.464149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.464149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.464149 (E_RNA) where: Base-Base interactions energy: -57.395 where: short stacking energy: -46.749 Base-Backbone interact. energy: -2.327 local terms energy: -138.741675 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -647.433612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.433612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.433612 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -201.435 Base-Backbone interact. energy: -1.051 local terms energy: -220.684256 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -63.003 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -630.254335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.254335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.254335 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -173.210 Base-Backbone interact. energy: 0.650 local terms energy: -214.829438 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -551.178849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.178849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.178849 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.272 local terms energy: -209.358355 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -487.484794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.484794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484794 (E_RNA) where: Base-Base interactions energy: -297.741 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.206 local terms energy: -189.537675 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -406.384372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.384372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.384372 (E_RNA) where: Base-Base interactions energy: -243.737 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.513 local terms energy: -162.134056 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -23.896 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -311.078282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.078282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.078282 (E_RNA) where: Base-Base interactions energy: -146.829 where: short stacking energy: -87.167 Base-Backbone interact. energy: 2.698 local terms energy: -166.947443 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -220.801839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.801839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.801839 (E_RNA) where: Base-Base interactions energy: -84.415 where: short stacking energy: -62.967 Base-Backbone interact. energy: 1.826 local terms energy: -138.212744 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -191.365267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.365267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.365267 (E_RNA) where: Base-Base interactions energy: -82.137 where: short stacking energy: -52.442 Base-Backbone interact. energy: 3.772 local terms energy: -113.000015 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: 6.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -186.958021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.958021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.958021 (E_RNA) where: Base-Base interactions energy: -79.256 where: short stacking energy: -41.797 Base-Backbone interact. energy: 0.438 local terms energy: -108.139569 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: 6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -184.924344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.924344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.924344 (E_RNA) where: Base-Base interactions energy: -80.293 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.697 local terms energy: -103.934591 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -648.081887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.081887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.081887 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -201.787 Base-Backbone interact. energy: -1.342 local terms energy: -226.053837 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -67.650 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -611.110103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.110103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.110103 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -182.376 Base-Backbone interact. energy: -0.443 local terms energy: -194.701839 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -57.610 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -577.412958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.412958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412958 (E_RNA) where: Base-Base interactions energy: -364.359 where: short stacking energy: -185.152 Base-Backbone interact. energy: -0.174 local terms energy: -212.879875 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -59.605 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: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -480.153956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.153956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.153956 (E_RNA) where: Base-Base interactions energy: -289.337 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.319 local terms energy: -190.498163 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -350.243766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.243766 (E_RNA) where: Base-Base interactions energy: -198.794 where: short stacking energy: -91.551 Base-Backbone interact. energy: 1.220 local terms energy: -152.669860 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -316.976448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.976448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.976448 (E_RNA) where: Base-Base interactions energy: -168.382 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.349 local terms energy: -148.245500 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -188.816690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.816690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.816690 (E_RNA) where: Base-Base interactions energy: -66.988 where: short stacking energy: -31.130 Base-Backbone interact. energy: -1.472 local terms energy: -120.356032 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: 12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -194.926371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.926371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.926371 (E_RNA) where: Base-Base interactions energy: -60.195 where: short stacking energy: -47.187 Base-Backbone interact. energy: 0.011 local terms energy: -134.742294 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: 10.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -194.418433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.418433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.418433 (E_RNA) where: Base-Base interactions energy: -60.943 where: short stacking energy: -40.062 Base-Backbone interact. energy: 1.223 local terms energy: -134.698753 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -4.512 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -182.312530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.312530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.312530 (E_RNA) where: Base-Base interactions energy: -62.298 where: short stacking energy: -60.133 Base-Backbone interact. energy: 0.105 local terms energy: -120.120046 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -10.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -649.780392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.780392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.780392 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -204.018 Base-Backbone interact. energy: -0.172 local terms energy: -216.180667 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -612.630943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.630943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.630943 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.278 local terms energy: -203.037702 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -28.114 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: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -569.584482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584482 (E_RNA) where: Base-Base interactions energy: -366.412 where: short stacking energy: -187.619 Base-Backbone interact. energy: -0.943 local terms energy: -202.229279 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -464.688815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.688815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.688815 (E_RNA) where: Base-Base interactions energy: -272.315 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.332 local terms energy: -192.042101 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -341.582920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.582920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.582920 (E_RNA) where: Base-Base interactions energy: -188.309 where: short stacking energy: -103.582 Base-Backbone interact. energy: -0.378 local terms energy: -152.896659 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -362.276655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.276655 (E_RNA) where: Base-Base interactions energy: -199.965 where: short stacking energy: -94.421 Base-Backbone interact. energy: -0.654 local terms energy: -161.657443 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -222.769405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.769405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.769405 (E_RNA) where: Base-Base interactions energy: -94.067 where: short stacking energy: -69.341 Base-Backbone interact. energy: -0.670 local terms energy: -128.032068 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -199.035027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.035027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.035027 (E_RNA) where: Base-Base interactions energy: -78.729 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.219 local terms energy: -120.087263 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -17.578 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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -173.931274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.931274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.931274 (E_RNA) where: Base-Base interactions energy: -50.140 where: short stacking energy: -47.243 Base-Backbone interact. energy: -0.838 local terms energy: -122.953449 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: 8.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -168.380323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.380323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.380323 (E_RNA) where: Base-Base interactions energy: -60.170 where: short stacking energy: -53.514 Base-Backbone interact. energy: -0.329 local terms energy: -107.881685 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -662.306874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.306874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.306874 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -211.240 Base-Backbone interact. energy: -0.687 local terms energy: -216.295474 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -65.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -612.780813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.780813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.780813 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -168.463 Base-Backbone interact. energy: -1.558 local terms energy: -213.024357 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -58.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -570.656892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656892 (E_RNA) where: Base-Base interactions energy: -368.210 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.539 local terms energy: -201.907861 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -445.008235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.008235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.008235 (E_RNA) where: Base-Base interactions energy: -272.517 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.106 local terms energy: -172.385139 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -354.980170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.980170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.980170 (E_RNA) where: Base-Base interactions energy: -194.016 where: short stacking energy: -102.526 Base-Backbone interact. energy: -2.555 local terms energy: -158.409487 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -380.484262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.484262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.484262 (E_RNA) where: Base-Base interactions energy: -206.906 where: short stacking energy: -113.103 Base-Backbone interact. energy: -0.929 local terms energy: -172.649462 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -222.160951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.160951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.160951 (E_RNA) where: Base-Base interactions energy: -87.923 where: short stacking energy: -62.307 Base-Backbone interact. energy: 0.338 local terms energy: -134.576802 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -199.168535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.168535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.168535 (E_RNA) where: Base-Base interactions energy: -69.732 where: short stacking energy: -52.083 Base-Backbone interact. energy: -1.085 local terms energy: -128.351686 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -183.682157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.682157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.682157 (E_RNA) where: Base-Base interactions energy: -68.031 where: short stacking energy: -57.462 Base-Backbone interact. energy: 1.016 local terms energy: -116.666954 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: 11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -160.816925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.816925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.816925 (E_RNA) where: Base-Base interactions energy: -51.406 where: short stacking energy: -39.754 Base-Backbone interact. energy: -0.265 local terms energy: -109.146555 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -653.965495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.965495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.965495 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -202.441 Base-Backbone interact. energy: -1.127 local terms energy: -219.719077 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -67.793 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: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -611.786257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.786257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.786257 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.727 local terms energy: -201.656501 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -587.721700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721700 (E_RNA) where: Base-Base interactions energy: -361.322 where: short stacking energy: -177.269 Base-Backbone interact. energy: -0.038 local terms energy: -226.361795 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -63.570 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -459.731769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.731769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.731769 (E_RNA) where: Base-Base interactions energy: -286.414 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.548 local terms energy: -172.769966 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -368.588789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.588789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.588789 (E_RNA) where: Base-Base interactions energy: -210.354 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.280 local terms energy: -157.954221 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -348.389688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.389688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.389688 (E_RNA) where: Base-Base interactions energy: -212.753 where: short stacking energy: -99.412 Base-Backbone interact. energy: 0.767 local terms energy: -136.403836 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -221.211666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.211666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.211666 (E_RNA) where: Base-Base interactions energy: -84.913 where: short stacking energy: -66.375 Base-Backbone interact. energy: -1.163 local terms energy: -135.135577 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -191.476875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.476875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.476875 (E_RNA) where: Base-Base interactions energy: -68.448 where: short stacking energy: -61.189 Base-Backbone interact. energy: -0.540 local terms energy: -122.489189 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -207.976219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.976219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.976219 (E_RNA) where: Base-Base interactions energy: -92.492 where: short stacking energy: -69.076 Base-Backbone interact. energy: 0.343 local terms energy: -115.827770 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -1.342 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -169.466496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.466496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.466496 (E_RNA) where: Base-Base interactions energy: -61.850 where: short stacking energy: -48.230 Base-Backbone interact. energy: 1.147 local terms energy: -108.762605 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: 11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -649.729803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.729803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.729803 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -203.290 Base-Backbone interact. energy: -0.570 local terms energy: -222.554448 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -63.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -622.464893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.464893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.464893 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -188.289 Base-Backbone interact. energy: 0.482 local terms energy: -211.009361 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -573.547096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.547096 (E_RNA) where: Base-Base interactions energy: -365.059 where: short stacking energy: -176.944 Base-Backbone interact. energy: 0.362 local terms energy: -208.850621 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -59.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -462.340253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.340253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.340253 (E_RNA) where: Base-Base interactions energy: -284.686 where: short stacking energy: -146.129 Base-Backbone interact. energy: -1.279 local terms energy: -176.375458 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -37.787 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: 429 Temperature: 1.100000 Total energy: -362.747817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.747817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.747817 (E_RNA) where: Base-Base interactions energy: -205.523 where: short stacking energy: -111.746 Base-Backbone interact. energy: 0.239 local terms energy: -157.464092 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -26.276 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -373.774588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.774588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.774588 (E_RNA) where: Base-Base interactions energy: -212.979 where: short stacking energy: -98.802 Base-Backbone interact. energy: 3.856 local terms energy: -164.651058 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -263.910582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.910582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.910582 (E_RNA) where: Base-Base interactions energy: -119.704 where: short stacking energy: -70.788 Base-Backbone interact. energy: 0.114 local terms energy: -144.320398 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -217.375886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.375886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.375886 (E_RNA) where: Base-Base interactions energy: -93.752 where: short stacking energy: -65.114 Base-Backbone interact. energy: -1.897 local terms energy: -121.726123 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -6.845 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -175.112590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.112590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.112590 (E_RNA) where: Base-Base interactions energy: -48.562 where: short stacking energy: -36.689 Base-Backbone interact. energy: 0.238 local terms energy: -126.788381 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: 4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -165.549789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.549789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.549789 (E_RNA) where: Base-Base interactions energy: -50.784 where: short stacking energy: -41.534 Base-Backbone interact. energy: 0.523 local terms energy: -115.288876 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: 0.031 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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -649.362069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.362069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.362069 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -205.864 Base-Backbone interact. energy: -0.935 local terms energy: -227.403104 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -616.060416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.060416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.060416 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -171.528 Base-Backbone interact. energy: -1.777 local terms energy: -204.249288 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -53.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -582.630311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.630311 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -178.126 Base-Backbone interact. energy: -0.236 local terms energy: -220.050908 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -510.912475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.912475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.912475 (E_RNA) where: Base-Base interactions energy: -323.141 where: short stacking energy: -152.081 Base-Backbone interact. energy: -0.153 local terms energy: -187.617753 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.204 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -404.797953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.797953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.797953 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -114.602 Base-Backbone interact. energy: 0.012 local terms energy: -156.278410 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -319.442949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.442949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.442949 (E_RNA) where: Base-Base interactions energy: -171.503 where: short stacking energy: -85.504 Base-Backbone interact. energy: -0.406 local terms energy: -147.533599 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -272.469673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.469673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.469673 (E_RNA) where: Base-Base interactions energy: -126.150 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.648 local terms energy: -145.671667 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -13.164 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -190.230237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.230237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.230237 (E_RNA) where: Base-Base interactions energy: -67.039 where: short stacking energy: -57.450 Base-Backbone interact. energy: 2.167 local terms energy: -125.357792 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -190.236511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.236511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.236511 (E_RNA) where: Base-Base interactions energy: -51.401 where: short stacking energy: -44.459 Base-Backbone interact. energy: 0.007 local terms energy: -138.842461 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -2.925 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -167.760010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.760010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.760010 (E_RNA) where: Base-Base interactions energy: -46.297 where: short stacking energy: -37.012 Base-Backbone interact. energy: -0.511 local terms energy: -120.951452 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: 8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -648.673168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.673168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.673168 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -188.348 Base-Backbone interact. energy: -0.114 local terms energy: -216.768142 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -631.006753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.006753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.006753 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -195.972 Base-Backbone interact. energy: 2.834 local terms energy: -198.005693 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -572.334289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334289 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -187.400 Base-Backbone interact. energy: -0.210 local terms energy: -200.303881 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -459.280793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280793 (E_RNA) where: Base-Base interactions energy: -286.341 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.262 local terms energy: -172.677607 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -405.132837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.132837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.132837 (E_RNA) where: Base-Base interactions energy: -233.035 where: short stacking energy: -112.552 Base-Backbone interact. energy: -0.867 local terms energy: -171.230684 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -312.419243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.419243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.419243 (E_RNA) where: Base-Base interactions energy: -177.212 where: short stacking energy: -99.429 Base-Backbone interact. energy: -0.390 local terms energy: -134.817137 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -217.421472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.421472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.421472 (E_RNA) where: Base-Base interactions energy: -91.636 where: short stacking energy: -64.361 Base-Backbone interact. energy: 0.051 local terms energy: -125.836268 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -187.250927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.250927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.250927 (E_RNA) where: Base-Base interactions energy: -63.919 where: short stacking energy: -42.044 Base-Backbone interact. energy: 1.021 local terms energy: -124.353499 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -183.946547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.946547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.946547 (E_RNA) where: Base-Base interactions energy: -77.214 where: short stacking energy: -41.260 Base-Backbone interact. energy: -0.657 local terms energy: -106.075768 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: 4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -182.779778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.779778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.779778 (E_RNA) where: Base-Base interactions energy: -55.278 where: short stacking energy: -40.575 Base-Backbone interact. energy: -0.899 local terms energy: -126.602771 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -638.492614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.492614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.492614 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -173.879 Base-Backbone interact. energy: 0.807 local terms energy: -215.170462 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -618.035704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.035704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.035704 (E_RNA) where: Base-Base interactions energy: -402.703 where: short stacking energy: -189.131 Base-Backbone interact. energy: -0.326 local terms energy: -215.006530 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -61.982 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -570.664173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664173 (E_RNA) where: Base-Base interactions energy: -365.351 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.498 local terms energy: -204.815118 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -422.590896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.590896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.590896 (E_RNA) where: Base-Base interactions energy: -252.858 where: short stacking energy: -121.270 Base-Backbone interact. energy: -0.988 local terms energy: -168.744643 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -444.315784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.315784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.315784 (E_RNA) where: Base-Base interactions energy: -276.920 where: short stacking energy: -128.901 Base-Backbone interact. energy: 2.561 local terms energy: -169.956999 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -36.732 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -318.963950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.963950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.963950 (E_RNA) where: Base-Base interactions energy: -168.040 where: short stacking energy: -93.770 Base-Backbone interact. energy: 1.337 local terms energy: -152.260320 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -37.191 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -213.802764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.802764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.802764 (E_RNA) where: Base-Base interactions energy: -77.921 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.203 local terms energy: -135.678938 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -197.847951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.847951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.847951 (E_RNA) where: Base-Base interactions energy: -83.051 where: short stacking energy: -43.167 Base-Backbone interact. energy: 0.459 local terms energy: -115.256002 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -195.939299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.939299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.939299 (E_RNA) where: Base-Base interactions energy: -67.716 where: short stacking energy: -41.620 Base-Backbone interact. energy: 3.449 local terms energy: -131.672391 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -161.195975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.195975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.195975 (E_RNA) where: Base-Base interactions energy: -36.670 where: short stacking energy: -29.801 Base-Backbone interact. energy: -2.162 local terms energy: -122.364110 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: 5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -628.777003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.777003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.777003 (E_RNA) where: Base-Base interactions energy: -416.549 where: short stacking energy: -169.881 Base-Backbone interact. energy: -1.465 local terms energy: -210.763368 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -623.985418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.985418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.985418 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -187.726 Base-Backbone interact. energy: 0.409 local terms energy: -220.032881 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -65.407 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -566.798791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.798791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.798791 (E_RNA) where: Base-Base interactions energy: -350.640 where: short stacking energy: -178.086 Base-Backbone interact. energy: -0.079 local terms energy: -216.079498 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -60.568 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -460.892526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.892526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.892526 (E_RNA) where: Base-Base interactions energy: -272.500 where: short stacking energy: -129.655 Base-Backbone interact. energy: 3.146 local terms energy: -191.537952 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -389.142068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.142068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.142068 (E_RNA) where: Base-Base interactions energy: -230.194 where: short stacking energy: -104.580 Base-Backbone interact. energy: -1.421 local terms energy: -157.526989 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -24.738 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -320.452548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.452548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.452548 (E_RNA) where: Base-Base interactions energy: -169.667 where: short stacking energy: -81.440 Base-Backbone interact. energy: -2.055 local terms energy: -148.730251 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -13.611 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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -201.596708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.596708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.596708 (E_RNA) where: Base-Base interactions energy: -60.580 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.679 local terms energy: -140.337792 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -194.202014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.202014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.202014 (E_RNA) where: Base-Base interactions energy: -56.563 where: short stacking energy: -50.656 Base-Backbone interact. energy: -0.393 local terms energy: -137.246377 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -183.557348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.557348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.557348 (E_RNA) where: Base-Base interactions energy: -64.418 where: short stacking energy: -50.491 Base-Backbone interact. energy: 1.747 local terms energy: -120.886120 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: 3.380 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: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -168.718973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.718973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.718973 (E_RNA) where: Base-Base interactions energy: -54.830 where: short stacking energy: -47.556 Base-Backbone interact. energy: -0.487 local terms energy: -113.402055 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -652.396583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.396583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.396583 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -210.840 Base-Backbone interact. energy: -1.110 local terms energy: -223.858465 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -608.401776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.401776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.401776 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -182.108 Base-Backbone interact. energy: -1.218 local terms energy: -206.611848 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -575.981415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.981415 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -184.317 Base-Backbone interact. energy: -0.069 local terms energy: -213.461752 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -456.777293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.777293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.777293 (E_RNA) where: Base-Base interactions energy: -287.477 where: short stacking energy: -142.527 Base-Backbone interact. energy: 0.359 local terms energy: -169.659706 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -377.246883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.246883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.246883 (E_RNA) where: Base-Base interactions energy: -227.126 where: short stacking energy: -113.134 Base-Backbone interact. energy: 0.682 local terms energy: -150.802520 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -347.287229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.287229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.287229 (E_RNA) where: Base-Base interactions energy: -187.560 where: short stacking energy: -100.874 Base-Backbone interact. energy: -0.415 local terms energy: -159.312335 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -198.166193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.166193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.166193 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -45.976 Base-Backbone interact. energy: -1.119 local terms energy: -131.165673 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -6.139 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -199.492124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.492124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.492124 (E_RNA) where: Base-Base interactions energy: -70.050 where: short stacking energy: -65.399 Base-Backbone interact. energy: -0.418 local terms energy: -129.023454 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -186.204924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.204924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.204924 (E_RNA) where: Base-Base interactions energy: -65.286 where: short stacking energy: -47.331 Base-Backbone interact. energy: -0.832 local terms energy: -120.087149 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -174.200108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.200108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.200108 (E_RNA) where: Base-Base interactions energy: -54.190 where: short stacking energy: -54.173 Base-Backbone interact. energy: -0.938 local terms energy: -119.071672 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: 0.763 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: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -640.998597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.998597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.998597 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -211.630 Base-Backbone interact. energy: -0.180 local terms energy: -218.790261 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -553.662281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.662281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662281 (E_RNA) where: Base-Base interactions energy: -354.547 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.118 local terms energy: -198.997451 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -565.775787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775787 (E_RNA) where: Base-Base interactions energy: -366.995 where: short stacking energy: -171.498 Base-Backbone interact. energy: 2.058 local terms energy: -200.838790 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -55.489 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: 435 Temperature: 1.050000 Total energy: -455.460009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.460009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.460009 (E_RNA) where: Base-Base interactions energy: -275.821 where: short stacking energy: -131.318 Base-Backbone interact. energy: -1.082 local terms energy: -178.557430 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -371.815620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.815620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.815620 (E_RNA) where: Base-Base interactions energy: -197.622 where: short stacking energy: -105.886 Base-Backbone interact. energy: -0.518 local terms energy: -173.676438 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -31.732 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -324.784165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.784165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.784165 (E_RNA) where: Base-Base interactions energy: -171.020 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.681 local terms energy: -153.083183 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -15.449 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -203.034194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.034194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.034194 (E_RNA) where: Base-Base interactions energy: -56.526 where: short stacking energy: -53.484 Base-Backbone interact. energy: -0.236 local terms energy: -146.272186 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -197.754119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.754119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.754119 (E_RNA) where: Base-Base interactions energy: -68.285 where: short stacking energy: -55.063 Base-Backbone interact. energy: 0.712 local terms energy: -130.181216 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -184.563545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.563545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.563545 (E_RNA) where: Base-Base interactions energy: -61.332 where: short stacking energy: -51.373 Base-Backbone interact. energy: -0.211 local terms energy: -123.019896 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -171.744828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.744828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.744828 (E_RNA) where: Base-Base interactions energy: -60.109 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.736 local terms energy: -110.900496 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: 4.746 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -636.550638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.550638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.550638 (E_RNA) where: Base-Base interactions energy: -406.122 where: short stacking energy: -189.255 Base-Backbone interact. energy: -1.356 local terms energy: -229.072606 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -568.739340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739340 (E_RNA) where: Base-Base interactions energy: -350.131 where: short stacking energy: -182.222 Base-Backbone interact. energy: -0.373 local terms energy: -218.234999 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -541.413776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.413776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.413776 (E_RNA) where: Base-Base interactions energy: -338.857 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.929 local terms energy: -201.627838 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -470.590855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.590855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.590855 (E_RNA) where: Base-Base interactions energy: -285.908 where: short stacking energy: -141.450 Base-Backbone interact. energy: 0.005 local terms energy: -184.688078 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -16.917 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -369.881410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.881410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.881410 (E_RNA) where: Base-Base interactions energy: -198.669 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.535 local terms energy: -170.677223 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -340.106706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.106706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.106706 (E_RNA) where: Base-Base interactions energy: -190.677 where: short stacking energy: -95.890 Base-Backbone interact. energy: -0.212 local terms energy: -149.217227 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -194.523759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.523759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.523759 (E_RNA) where: Base-Base interactions energy: -70.768 where: short stacking energy: -57.253 Base-Backbone interact. energy: 0.199 local terms energy: -123.955453 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -205.046898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.046898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.046898 (E_RNA) where: Base-Base interactions energy: -70.547 where: short stacking energy: -39.451 Base-Backbone interact. energy: -1.881 local terms energy: -132.618996 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: 5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -183.121310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.121310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.121310 (E_RNA) where: Base-Base interactions energy: -54.529 where: short stacking energy: -45.124 Base-Backbone interact. energy: -1.421 local terms energy: -127.171245 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: 5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -178.432368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.432368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.432368 (E_RNA) where: Base-Base interactions energy: -74.561 where: short stacking energy: -51.469 Base-Backbone interact. energy: -0.514 local terms energy: -103.357132 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: 6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -637.748795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.748795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.748795 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -192.323 Base-Backbone interact. energy: -0.234 local terms energy: -221.273272 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -63.264 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -582.021788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021788 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -190.805 Base-Backbone interact. energy: 2.949 local terms energy: -208.873330 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -565.896599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896599 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -179.625 Base-Backbone interact. energy: -0.095 local terms energy: -197.707694 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -55.346 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -458.315331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.315331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.315331 (E_RNA) where: Base-Base interactions energy: -277.136 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.477 local terms energy: -180.702365 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -364.794887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.794887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.794887 (E_RNA) where: Base-Base interactions energy: -206.731 where: short stacking energy: -117.516 Base-Backbone interact. energy: -1.064 local terms energy: -157.000463 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -27.149 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: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -345.368715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.368715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.368715 (E_RNA) where: Base-Base interactions energy: -168.212 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.782 local terms energy: -176.374988 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -216.827359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.827359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.827359 (E_RNA) where: Base-Base interactions energy: -96.677 where: short stacking energy: -70.214 Base-Backbone interact. energy: -0.394 local terms energy: -119.756732 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -211.784186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.784186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.784186 (E_RNA) where: Base-Base interactions energy: -80.994 where: short stacking energy: -58.634 Base-Backbone interact. energy: 0.034 local terms energy: -130.823589 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -3.621 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -198.887694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.887694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.887694 (E_RNA) where: Base-Base interactions energy: -63.276 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.273 local terms energy: -135.339057 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -6.882 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -161.701458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.701458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.701458 (E_RNA) where: Base-Base interactions energy: -57.642 where: short stacking energy: -46.964 Base-Backbone interact. energy: 3.781 local terms energy: -107.841083 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: 4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -647.392257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.392257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.392257 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -195.429 Base-Backbone interact. energy: -0.905 local terms energy: -230.815479 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -64.738 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -589.846273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.846273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.846273 (E_RNA) where: Base-Base interactions energy: -373.100 where: short stacking energy: -179.182 Base-Backbone interact. energy: -0.174 local terms energy: -216.571572 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -589.873695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873695 (E_RNA) where: Base-Base interactions energy: -390.621 where: short stacking energy: -191.040 Base-Backbone interact. energy: -0.199 local terms energy: -199.054142 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -464.934813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.934813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.934813 (E_RNA) where: Base-Base interactions energy: -270.817 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.873 local terms energy: -193.244520 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -317.342310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.342310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.342310 (E_RNA) where: Base-Base interactions energy: -167.646 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.685 local terms energy: -149.011428 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -347.362724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.362724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.362724 (E_RNA) where: Base-Base interactions energy: -186.551 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.447 local terms energy: -160.365373 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -257.592725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.592725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.592725 (E_RNA) where: Base-Base interactions energy: -114.533 where: short stacking energy: -73.855 Base-Backbone interact. energy: 0.192 local terms energy: -143.252097 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -206.725772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.725772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.725772 (E_RNA) where: Base-Base interactions energy: -94.305 where: short stacking energy: -49.675 Base-Backbone interact. energy: -0.356 local terms energy: -112.064663 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: 12.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -185.029013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.029013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.029013 (E_RNA) where: Base-Base interactions energy: -55.780 where: short stacking energy: -48.344 Base-Backbone interact. energy: 2.852 local terms energy: -132.100479 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -183.112368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.112368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.112368 (E_RNA) where: Base-Base interactions energy: -60.106 where: short stacking energy: -43.354 Base-Backbone interact. energy: -1.164 local terms energy: -121.842214 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -631.836558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.836558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.836558 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -195.404 Base-Backbone interact. energy: -0.253 local terms energy: -214.978998 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -591.120459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.120459 (E_RNA) where: Base-Base interactions energy: -370.259 where: short stacking energy: -187.484 Base-Backbone interact. energy: 2.142 local terms energy: -223.003274 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -557.172293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.172293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.172293 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.393 local terms energy: -200.399506 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -445.431215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.431215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.431215 (E_RNA) where: Base-Base interactions energy: -266.800 where: short stacking energy: -136.920 Base-Backbone interact. energy: -1.696 local terms energy: -176.935090 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -326.594921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.594921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.594921 (E_RNA) where: Base-Base interactions energy: -176.946 where: short stacking energy: -89.603 Base-Backbone interact. energy: -0.140 local terms energy: -149.509500 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -329.573290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.573290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.573290 (E_RNA) where: Base-Base interactions energy: -171.255 where: short stacking energy: -98.868 Base-Backbone interact. energy: 0.468 local terms energy: -158.786624 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -24.216 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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -224.705817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.705817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.705817 (E_RNA) where: Base-Base interactions energy: -112.498 where: short stacking energy: -81.306 Base-Backbone interact. energy: -0.964 local terms energy: -111.244521 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -202.914206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.914206 (E_RNA) where: Base-Base interactions energy: -55.415 where: short stacking energy: -52.128 Base-Backbone interact. energy: -1.946 local terms energy: -145.553601 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -186.831840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.831840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.831840 (E_RNA) where: Base-Base interactions energy: -62.939 where: short stacking energy: -49.692 Base-Backbone interact. energy: -0.402 local terms energy: -123.489972 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -159.795591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.795591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.795591 (E_RNA) where: Base-Base interactions energy: -57.716 where: short stacking energy: -47.281 Base-Backbone interact. energy: -0.160 local terms energy: -101.919310 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: 2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -645.898821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.898821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.898821 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -202.712 Base-Backbone interact. energy: 0.810 local terms energy: -220.708177 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -591.299776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.299776 (E_RNA) where: Base-Base interactions energy: -368.233 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.208 local terms energy: -222.858541 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -57.579 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -548.534773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.534773 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -183.964 Base-Backbone interact. energy: -0.224 local terms energy: -198.458477 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -454.986610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.986610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.986610 (E_RNA) where: Base-Base interactions energy: -274.886 where: short stacking energy: -136.951 Base-Backbone interact. energy: 1.353 local terms energy: -181.452922 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -401.272817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.272817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.272817 (E_RNA) where: Base-Base interactions energy: -230.071 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.324 local terms energy: -170.877423 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -303.787709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.787709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.787709 (E_RNA) where: Base-Base interactions energy: -151.608 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.077 local terms energy: -152.102750 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -15.231 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -219.353231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.353231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.353231 (E_RNA) where: Base-Base interactions energy: -105.655 where: short stacking energy: -44.808 Base-Backbone interact. energy: 1.196 local terms energy: -114.893803 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: 6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -179.962079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.962079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.962079 (E_RNA) where: Base-Base interactions energy: -60.857 where: short stacking energy: -53.843 Base-Backbone interact. energy: 4.213 local terms energy: -123.318328 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -213.071719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.071719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.071719 (E_RNA) where: Base-Base interactions energy: -87.178 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.647 local terms energy: -125.246443 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -28.885 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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -176.880866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.880866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.880866 (E_RNA) where: Base-Base interactions energy: -65.327 where: short stacking energy: -47.467 Base-Backbone interact. energy: 4.034 local terms energy: -115.587965 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -13.479 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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -646.881105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.881105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.881105 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -203.340 Base-Backbone interact. energy: -0.003 local terms energy: -230.450055 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -576.020197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.020197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020197 (E_RNA) where: Base-Base interactions energy: -361.705 where: short stacking energy: -177.153 Base-Backbone interact. energy: -2.357 local terms energy: -211.958325 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -565.062791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.062791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062791 (E_RNA) where: Base-Base interactions energy: -366.275 where: short stacking energy: -174.168 Base-Backbone interact. energy: -0.507 local terms energy: -198.280092 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -56.126 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -492.294119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.294119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.294119 (E_RNA) where: Base-Base interactions energy: -304.212 where: short stacking energy: -148.089 Base-Backbone interact. energy: 0.095 local terms energy: -188.176621 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -367.192935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.192935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.192935 (E_RNA) where: Base-Base interactions energy: -209.331 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.825 local terms energy: -157.036758 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -289.580382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.580382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.580382 (E_RNA) where: Base-Base interactions energy: -153.913 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.594 local terms energy: -135.073816 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -208.960462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.960462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.960462 (E_RNA) where: Base-Base interactions energy: -87.093 where: short stacking energy: -57.319 Base-Backbone interact. energy: -1.353 local terms energy: -120.514568 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -1.700 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -212.431461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.431461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.431461 (E_RNA) where: Base-Base interactions energy: -90.213 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.622 local terms energy: -121.595979 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -185.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.432563 (E_RNA) where: Base-Base interactions energy: -54.086 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.710 local terms energy: -130.636567 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: 3.125 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: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -184.254963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.254963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.254963 (E_RNA) where: Base-Base interactions energy: -46.736 where: short stacking energy: -45.410 Base-Backbone interact. energy: -0.564 local terms energy: -136.954304 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -648.314847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.314847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.314847 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -199.102 Base-Backbone interact. energy: -0.143 local terms energy: -226.958185 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -573.484295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.484295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484295 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.121 local terms energy: -194.988427 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -477.612180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.612180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.612180 (E_RNA) where: Base-Base interactions energy: -280.339 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.045 local terms energy: -197.227955 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -548.367047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.367047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367047 (E_RNA) where: Base-Base interactions energy: -349.657 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.232 local terms energy: -198.477438 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -360.843162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.843162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.843162 (E_RNA) where: Base-Base interactions energy: -197.142 where: short stacking energy: -98.349 Base-Backbone interact. energy: 0.455 local terms energy: -164.156219 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -313.068419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.068419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.068419 (E_RNA) where: Base-Base interactions energy: -149.780 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.485 local terms energy: -162.803137 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -20.263 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: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -213.842032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.842032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.842032 (E_RNA) where: Base-Base interactions energy: -82.958 where: short stacking energy: -69.516 Base-Backbone interact. energy: 1.066 local terms energy: -131.950156 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.693 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: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -193.974042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.974042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.974042 (E_RNA) where: Base-Base interactions energy: -71.889 where: short stacking energy: -44.925 Base-Backbone interact. energy: -0.800 local terms energy: -121.285106 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: 3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -189.662685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.662685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.662685 (E_RNA) where: Base-Base interactions energy: -62.266 where: short stacking energy: -44.351 Base-Backbone interact. energy: -0.777 local terms energy: -126.619686 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -178.073074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.073074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.073074 (E_RNA) where: Base-Base interactions energy: -58.145 where: short stacking energy: -41.509 Base-Backbone interact. energy: -1.234 local terms energy: -118.694241 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: 1.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -623.159798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.159798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.159798 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -185.854 Base-Backbone interact. energy: -0.102 local terms energy: -223.464908 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -35.187 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -590.504804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.504804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504804 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -181.738 Base-Backbone interact. energy: -0.538 local terms energy: -210.290527 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -58.308 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: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -481.263339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.263339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.263339 (E_RNA) where: Base-Base interactions energy: -294.376 where: short stacking energy: -153.775 Base-Backbone interact. energy: -0.139 local terms energy: -186.747910 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -30.723 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -551.812188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.812188 (E_RNA) where: Base-Base interactions energy: -372.232 where: short stacking energy: -173.468 Base-Backbone interact. energy: 0.238 local terms energy: -179.818417 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -369.725968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.725968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.725968 (E_RNA) where: Base-Base interactions energy: -211.044 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.421 local terms energy: -158.261528 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -327.188566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.188566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.188566 (E_RNA) where: Base-Base interactions energy: -171.105 where: short stacking energy: -101.589 Base-Backbone interact. energy: 0.779 local terms energy: -156.863273 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -192.984025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.984025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.984025 (E_RNA) where: Base-Base interactions energy: -56.847 where: short stacking energy: -43.668 Base-Backbone interact. energy: -1.742 local terms energy: -134.395720 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: 0.147 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: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -197.459973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.459973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.459973 (E_RNA) where: Base-Base interactions energy: -85.648 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.581 local terms energy: -111.230403 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -196.785210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.785210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.785210 (E_RNA) where: Base-Base interactions energy: -81.538 where: short stacking energy: -58.464 Base-Backbone interact. energy: -0.828 local terms energy: -114.419524 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -159.579928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.579928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.579928 (E_RNA) where: Base-Base interactions energy: -49.966 where: short stacking energy: -49.966 Base-Backbone interact. energy: -1.203 local terms energy: -108.410585 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: 6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -637.606513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.606513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.606513 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -189.036 Base-Backbone interact. energy: -0.617 local terms energy: -232.094284 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -590.475387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.475387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475387 (E_RNA) where: Base-Base interactions energy: -377.818 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.103 local terms energy: -212.554387 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -55.264 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -563.313051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.313051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.313051 (E_RNA) where: Base-Base interactions energy: -363.989 where: short stacking energy: -175.984 Base-Backbone interact. energy: -0.194 local terms energy: -199.130484 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -479.761976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.761976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761976 (E_RNA) where: Base-Base interactions energy: -296.082 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.727 local terms energy: -182.952815 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -44.347 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -393.136815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.136815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.136815 (E_RNA) where: Base-Base interactions energy: -217.263 where: short stacking energy: -123.127 Base-Backbone interact. energy: -0.195 local terms energy: -175.678997 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -341.291497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.291497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291497 (E_RNA) where: Base-Base interactions energy: -189.208 where: short stacking energy: -93.548 Base-Backbone interact. energy: -1.061 local terms energy: -151.022314 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -205.679880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.679880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.679880 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -51.674 Base-Backbone interact. energy: -0.324 local terms energy: -136.240681 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -2.660 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -192.408769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.408769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.408769 (E_RNA) where: Base-Base interactions energy: -68.866 where: short stacking energy: -59.950 Base-Backbone interact. energy: -0.906 local terms energy: -122.636922 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: 1.426 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -188.373264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.373264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.373264 (E_RNA) where: Base-Base interactions energy: -72.603 where: short stacking energy: -43.614 Base-Backbone interact. energy: -2.224 local terms energy: -113.546081 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: 7.361 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: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -166.698944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.698944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.698944 (E_RNA) where: Base-Base interactions energy: -58.316 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.009 local terms energy: -108.373793 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: 11.590 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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -641.916903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.916903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.916903 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -195.628 Base-Backbone interact. energy: 0.183 local terms energy: -219.725439 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -605.520440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.520440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520440 (E_RNA) where: Base-Base interactions energy: -381.148 where: short stacking energy: -190.541 Base-Backbone interact. energy: -0.088 local terms energy: -224.284644 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -64.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -564.997454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.997454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.997454 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -184.955 Base-Backbone interact. energy: 0.739 local terms energy: -198.876542 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -57.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -458.115221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.115221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.115221 (E_RNA) where: Base-Base interactions energy: -277.261 where: short stacking energy: -135.171 Base-Backbone interact. energy: 0.190 local terms energy: -181.043948 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -366.457251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.457251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.457251 (E_RNA) where: Base-Base interactions energy: -200.600 where: short stacking energy: -100.884 Base-Backbone interact. energy: 0.076 local terms energy: -165.933280 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -318.989845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.989845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.989845 (E_RNA) where: Base-Base interactions energy: -165.587 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.258 local terms energy: -153.144660 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -207.350404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.350404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.350404 (E_RNA) where: Base-Base interactions energy: -75.817 where: short stacking energy: -52.269 Base-Backbone interact. energy: -0.214 local terms energy: -131.319460 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -187.248521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.248521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.248521 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -50.057 Base-Backbone interact. energy: -0.627 local terms energy: -128.940289 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -178.869167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.869167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.869167 (E_RNA) where: Base-Base interactions energy: -50.783 where: short stacking energy: -50.666 Base-Backbone interact. energy: 3.807 local terms energy: -131.892443 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -176.258368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.258368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.258368 (E_RNA) where: Base-Base interactions energy: -77.597 where: short stacking energy: -41.520 Base-Backbone interact. energy: -0.738 local terms energy: -97.923991 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: 12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -640.695712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.695712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.695712 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -200.557 Base-Backbone interact. energy: -0.424 local terms energy: -217.556332 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -600.907532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.907532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.907532 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -188.354 Base-Backbone interact. energy: -0.185 local terms energy: -208.539650 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -538.158657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.158657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.158657 (E_RNA) where: Base-Base interactions energy: -335.262 where: short stacking energy: -170.412 Base-Backbone interact. energy: 3.678 local terms energy: -206.575343 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -445.999462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.999462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.999462 (E_RNA) where: Base-Base interactions energy: -273.361 where: short stacking energy: -122.752 Base-Backbone interact. energy: -0.588 local terms energy: -172.050355 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -402.967687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.967687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.967687 (E_RNA) where: Base-Base interactions energy: -224.055 where: short stacking energy: -126.918 Base-Backbone interact. energy: 0.300 local terms energy: -179.213416 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -338.182818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.182818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.182818 (E_RNA) where: Base-Base interactions energy: -180.328 where: short stacking energy: -89.639 Base-Backbone interact. energy: -0.509 local terms energy: -157.345518 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -216.284640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.284640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.284640 (E_RNA) where: Base-Base interactions energy: -74.532 where: short stacking energy: -52.664 Base-Backbone interact. energy: 0.596 local terms energy: -142.348964 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -1.663 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -186.793447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.793447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.793447 (E_RNA) where: Base-Base interactions energy: -68.341 where: short stacking energy: -56.215 Base-Backbone interact. energy: 0.294 local terms energy: -118.746661 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -3.440 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -182.636160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.636160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.636160 (E_RNA) where: Base-Base interactions energy: -63.304 where: short stacking energy: -57.496 Base-Backbone interact. energy: -1.069 local terms energy: -118.263209 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -183.746012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.746012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.746012 (E_RNA) where: Base-Base interactions energy: -64.025 where: short stacking energy: -51.070 Base-Backbone interact. energy: -0.450 local terms energy: -119.271053 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -653.698788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.698788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.698788 (E_RNA) where: Base-Base interactions energy: -422.337 where: short stacking energy: -201.640 Base-Backbone interact. energy: -0.306 local terms energy: -231.055575 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -64.462 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -602.795867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.795867 (E_RNA) where: Base-Base interactions energy: -385.854 where: short stacking energy: -186.522 Base-Backbone interact. energy: 0.416 local terms energy: -217.357743 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -567.526301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.526301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526301 (E_RNA) where: Base-Base interactions energy: -356.543 where: short stacking energy: -162.590 Base-Backbone interact. energy: 0.235 local terms energy: -211.218056 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -401.872602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.872602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.872602 (E_RNA) where: Base-Base interactions energy: -219.375 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.258 local terms energy: -182.239186 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -429.258305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.258305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.258305 (E_RNA) where: Base-Base interactions energy: -264.359 where: short stacking energy: -128.866 Base-Backbone interact. energy: -0.105 local terms energy: -164.795035 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -36.471 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -347.225291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.225291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.225291 (E_RNA) where: Base-Base interactions energy: -190.680 where: short stacking energy: -100.842 Base-Backbone interact. energy: 1.074 local terms energy: -157.620190 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -215.438437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.438437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.438437 (E_RNA) where: Base-Base interactions energy: -92.177 where: short stacking energy: -59.236 Base-Backbone interact. energy: 0.896 local terms energy: -124.157506 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: 4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -189.910403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.910403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.910403 (E_RNA) where: Base-Base interactions energy: -72.624 where: short stacking energy: -54.990 Base-Backbone interact. energy: 3.064 local terms energy: -120.350773 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: 4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -174.037491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.037491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.037491 (E_RNA) where: Base-Base interactions energy: -61.038 where: short stacking energy: -47.246 Base-Backbone interact. energy: 0.912 local terms energy: -113.910820 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: 5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -160.686827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.686827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.686827 (E_RNA) where: Base-Base interactions energy: -55.164 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.759 local terms energy: -104.763990 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: 4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -656.535943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.535943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.535943 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -209.601 Base-Backbone interact. energy: -1.114 local terms energy: -217.890900 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -70.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -579.308517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.308517 (E_RNA) where: Base-Base interactions energy: -375.304 where: short stacking energy: -180.601 Base-Backbone interact. energy: -0.064 local terms energy: -203.940297 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -578.405280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405280 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -172.683 Base-Backbone interact. energy: 0.358 local terms energy: -207.180763 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -54.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -392.082783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.082783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.082783 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.530 local terms energy: -189.699744 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -441.190623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.190623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.190623 (E_RNA) where: Base-Base interactions energy: -274.354 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.036 local terms energy: -166.801500 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -326.942325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.942325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.942325 (E_RNA) where: Base-Base interactions energy: -158.251 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.327 local terms energy: -168.364338 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -203.134568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.134568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.134568 (E_RNA) where: Base-Base interactions energy: -74.380 where: short stacking energy: -59.226 Base-Backbone interact. energy: -0.630 local terms energy: -128.124341 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -183.548471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.548471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.548471 (E_RNA) where: Base-Base interactions energy: -64.003 where: short stacking energy: -57.279 Base-Backbone interact. energy: 0.550 local terms energy: -120.095637 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -189.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.376591 (E_RNA) where: Base-Base interactions energy: -72.070 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.321 local terms energy: -116.985521 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: 1.837 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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -168.805977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.805977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.805977 (E_RNA) where: Base-Base interactions energy: -55.647 where: short stacking energy: -44.135 Base-Backbone interact. energy: -1.669 local terms energy: -111.489967 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -656.808828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.808828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.808828 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -205.064 Base-Backbone interact. energy: 0.917 local terms energy: -224.871233 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -66.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -584.162713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162713 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -178.234 Base-Backbone interact. energy: -0.145 local terms energy: -206.838176 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -62.085 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -580.843155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.843155 (E_RNA) where: Base-Base interactions energy: -363.838 where: short stacking energy: -182.731 Base-Backbone interact. energy: -0.805 local terms energy: -216.200359 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -429.780592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.780592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.780592 (E_RNA) where: Base-Base interactions energy: -252.863 where: short stacking energy: -133.981 Base-Backbone interact. energy: -0.007 local terms energy: -176.911192 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -377.361596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.361596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.361596 (E_RNA) where: Base-Base interactions energy: -214.500 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.522 local terms energy: -162.339448 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -28.986 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: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -339.847526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.847526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.847526 (E_RNA) where: Base-Base interactions energy: -174.107 where: short stacking energy: -96.305 Base-Backbone interact. energy: -0.411 local terms energy: -165.329785 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -219.884695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.884695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.884695 (E_RNA) where: Base-Base interactions energy: -91.597 where: short stacking energy: -74.755 Base-Backbone interact. energy: 0.680 local terms energy: -128.967948 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: 2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -202.184089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.184089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.184089 (E_RNA) where: Base-Base interactions energy: -76.789 where: short stacking energy: -55.546 Base-Backbone interact. energy: 1.485 local terms energy: -126.880765 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -26.659 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -182.556259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.556259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.556259 (E_RNA) where: Base-Base interactions energy: -72.610 where: short stacking energy: -68.129 Base-Backbone interact. energy: 0.017 local terms energy: -109.963367 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -165.015954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.015954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.015954 (E_RNA) where: Base-Base interactions energy: -49.299 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.906 local terms energy: -114.811043 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: 12.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -647.353665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.353665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.353665 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -210.602 Base-Backbone interact. energy: -0.097 local terms energy: -231.027393 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -597.784938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.784938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.784938 (E_RNA) where: Base-Base interactions energy: -371.263 where: short stacking energy: -186.739 Base-Backbone interact. energy: -0.616 local terms energy: -225.905876 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -569.869639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869639 (E_RNA) where: Base-Base interactions energy: -357.276 where: short stacking energy: -187.562 Base-Backbone interact. energy: -0.186 local terms energy: -212.407014 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -60.752 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: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -443.745809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.745809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.745809 (E_RNA) where: Base-Base interactions energy: -253.080 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.794 local terms energy: -189.872451 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -349.401045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.401045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.401045 (E_RNA) where: Base-Base interactions energy: -194.056 where: short stacking energy: -102.494 Base-Backbone interact. energy: -0.590 local terms energy: -154.754678 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -23.001 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -372.926973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.926973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.926973 (E_RNA) where: Base-Base interactions energy: -195.122 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.504 local terms energy: -177.300914 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -210.806406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.806406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.806406 (E_RNA) where: Base-Base interactions energy: -73.343 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.548 local terms energy: -136.916132 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -188.916211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.916211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.916211 (E_RNA) where: Base-Base interactions energy: -73.656 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.641 local terms energy: -114.618700 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: 5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -179.328950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.328950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.328950 (E_RNA) where: Base-Base interactions energy: -53.598 where: short stacking energy: -48.122 Base-Backbone interact. energy: 0.228 local terms energy: -125.959595 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -180.746490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.746490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.746490 (E_RNA) where: Base-Base interactions energy: -74.967 where: short stacking energy: -49.867 Base-Backbone interact. energy: 0.006 local terms energy: -105.785422 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: 2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -644.207967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.207967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.207967 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -199.422 Base-Backbone interact. energy: -0.089 local terms energy: -215.553235 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -590.282736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282736 (E_RNA) where: Base-Base interactions energy: -375.501 where: short stacking energy: -173.674 Base-Backbone interact. energy: 0.316 local terms energy: -215.097782 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -51.260 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: 451 Temperature: 1.000000 Total energy: -571.112327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112327 (E_RNA) where: Base-Base interactions energy: -357.674 where: short stacking energy: -184.906 Base-Backbone interact. energy: 0.312 local terms energy: -213.750235 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -58.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -426.686776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.686776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.686776 (E_RNA) where: Base-Base interactions energy: -258.214 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.272 local terms energy: -168.201166 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -357.913513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.913513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.913513 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -113.118 Base-Backbone interact. energy: 0.584 local terms energy: -166.249299 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -29.275 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: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -369.126514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.126514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.126514 (E_RNA) where: Base-Base interactions energy: -209.849 where: short stacking energy: -107.730 Base-Backbone interact. energy: -0.456 local terms energy: -158.821806 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -207.267068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.267068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.267068 (E_RNA) where: Base-Base interactions energy: -75.316 where: short stacking energy: -38.928 Base-Backbone interact. energy: 2.344 local terms energy: -134.294695 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: 4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -195.464313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.464313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.464313 (E_RNA) where: Base-Base interactions energy: -70.255 where: short stacking energy: -41.890 Base-Backbone interact. energy: 0.613 local terms energy: -125.822084 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -187.799329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.799329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.799329 (E_RNA) where: Base-Base interactions energy: -56.821 where: short stacking energy: -52.781 Base-Backbone interact. energy: 1.345 local terms energy: -132.322995 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: 1.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -177.502006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.502006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.502006 (E_RNA) where: Base-Base interactions energy: -56.216 where: short stacking energy: -48.663 Base-Backbone interact. energy: 1.144 local terms energy: -122.429948 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -19.564 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -642.855680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.855680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.855680 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -197.447 Base-Backbone interact. energy: -0.164 local terms energy: -222.904350 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -63.411 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: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -603.267537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.267537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.267537 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -182.154 Base-Backbone interact. energy: -0.017 local terms energy: -219.203673 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -53.836 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -562.571575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571575 (E_RNA) where: Base-Base interactions energy: -348.880 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.233 local terms energy: -213.458200 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -33.136 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: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -426.536658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.536658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.536658 (E_RNA) where: Base-Base interactions energy: -248.203 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.251 local terms energy: -178.083567 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -359.281345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.281345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.281345 (E_RNA) where: Base-Base interactions energy: -194.521 where: short stacking energy: -105.417 Base-Backbone interact. energy: -0.981 local terms energy: -163.778814 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -353.013463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.013463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.013463 (E_RNA) where: Base-Base interactions energy: -186.387 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.330 local terms energy: -166.296117 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -220.052549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.052549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.052549 (E_RNA) where: Base-Base interactions energy: -82.380 where: short stacking energy: -44.805 Base-Backbone interact. energy: -0.886 local terms energy: -136.786744 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -205.495501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.495501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.495501 (E_RNA) where: Base-Base interactions energy: -73.326 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.993 local terms energy: -131.176017 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: 4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -193.559600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.559600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.559600 (E_RNA) where: Base-Base interactions energy: -58.757 where: short stacking energy: -43.470 Base-Backbone interact. energy: -0.689 local terms energy: -134.114272 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: 2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -159.486373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.486373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.486373 (E_RNA) where: Base-Base interactions energy: -60.920 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.320 local terms energy: -98.245941 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: 3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -657.559163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.559163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.559163 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -202.568 Base-Backbone interact. energy: -0.720 local terms energy: -226.902301 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -598.136851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.136851 (E_RNA) where: Base-Base interactions energy: -385.335 where: short stacking energy: -188.520 Base-Backbone interact. energy: 0.236 local terms energy: -213.037759 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -555.834278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.834278 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.805 local terms energy: -190.892277 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -435.005359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.005359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.005359 (E_RNA) where: Base-Base interactions energy: -254.490 where: short stacking energy: -126.352 Base-Backbone interact. energy: 0.341 local terms energy: -180.856126 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -347.901145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.901145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.901145 (E_RNA) where: Base-Base interactions energy: -190.795 where: short stacking energy: -105.823 Base-Backbone interact. energy: -0.658 local terms energy: -156.448202 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -24.568 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: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -321.282520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.282520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.282520 (E_RNA) where: Base-Base interactions energy: -166.353 where: short stacking energy: -90.059 Base-Backbone interact. energy: -1.476 local terms energy: -153.454060 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -222.353640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.353640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.353640 (E_RNA) where: Base-Base interactions energy: -80.150 where: short stacking energy: -59.136 Base-Backbone interact. energy: -0.277 local terms energy: -141.926658 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -206.095856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.095856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.095856 (E_RNA) where: Base-Base interactions energy: -70.678 where: short stacking energy: -52.853 Base-Backbone interact. energy: -0.220 local terms energy: -135.198377 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -184.775016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.775016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.775016 (E_RNA) where: Base-Base interactions energy: -53.259 where: short stacking energy: -45.261 Base-Backbone interact. energy: 1.859 local terms energy: -133.375647 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -175.470249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.470249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.470249 (E_RNA) where: Base-Base interactions energy: -79.621 where: short stacking energy: -47.629 Base-Backbone interact. energy: -2.435 local terms energy: -93.414045 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: 7.918 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -618.705669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.705669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.705669 (E_RNA) where: Base-Base interactions energy: -398.836 where: short stacking energy: -188.792 Base-Backbone interact. energy: -0.658 local terms energy: -219.212167 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -56.803 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -626.665535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.665535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.665535 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -186.084 Base-Backbone interact. energy: 0.728 local terms energy: -222.821019 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -62.028 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: 454 Temperature: 1.000000 Total energy: -551.241397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.241397 (E_RNA) where: Base-Base interactions energy: -354.539 where: short stacking energy: -169.376 Base-Backbone interact. energy: -1.296 local terms energy: -195.406240 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -56.867 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: 454 Temperature: 1.050000 Total energy: -462.639601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.639601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.639601 (E_RNA) where: Base-Base interactions energy: -296.798 where: short stacking energy: -130.874 Base-Backbone interact. energy: 1.573 local terms energy: -167.415094 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -341.908747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.908747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.908747 (E_RNA) where: Base-Base interactions energy: -178.397 where: short stacking energy: -91.349 Base-Backbone interact. energy: -0.127 local terms energy: -163.385493 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -372.423374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.423374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.423374 (E_RNA) where: Base-Base interactions energy: -208.251 where: short stacking energy: -114.178 Base-Backbone interact. energy: 1.712 local terms energy: -165.884332 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -240.705382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.705382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.705382 (E_RNA) where: Base-Base interactions energy: -100.080 where: short stacking energy: -58.425 Base-Backbone interact. energy: -0.083 local terms energy: -140.542205 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -220.698121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.698121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.698121 (E_RNA) where: Base-Base interactions energy: -86.042 where: short stacking energy: -59.250 Base-Backbone interact. energy: 1.962 local terms energy: -136.617970 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -198.091771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.091771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.091771 (E_RNA) where: Base-Base interactions energy: -79.117 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.839 local terms energy: -118.135929 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -167.248410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.248410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.248410 (E_RNA) where: Base-Base interactions energy: -56.558 where: short stacking energy: -47.421 Base-Backbone interact. energy: -0.661 local terms energy: -110.029923 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: 8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -622.116776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.116776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.116776 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -203.572 Base-Backbone interact. energy: -0.264 local terms energy: -226.111604 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -636.290764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.290764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.290764 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -204.038 Base-Backbone interact. energy: -0.433 local terms energy: -218.506996 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -561.985804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.985804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985804 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.118 local terms energy: -192.213113 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -454.519993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.519993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.519993 (E_RNA) where: Base-Base interactions energy: -265.085 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.202 local terms energy: -189.232715 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -340.474125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.474125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.474125 (E_RNA) where: Base-Base interactions energy: -177.561 where: short stacking energy: -106.927 Base-Backbone interact. energy: -1.304 local terms energy: -161.609575 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -361.862352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.862352 (E_RNA) where: Base-Base interactions energy: -204.200 where: short stacking energy: -102.302 Base-Backbone interact. energy: -0.515 local terms energy: -157.147639 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -26.189 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -260.642134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.642134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.642134 (E_RNA) where: Base-Base interactions energy: -132.479 where: short stacking energy: -71.409 Base-Backbone interact. energy: -0.023 local terms energy: -128.139246 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -198.687320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.687320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.687320 (E_RNA) where: Base-Base interactions energy: -76.883 where: short stacking energy: -66.585 Base-Backbone interact. energy: -0.412 local terms energy: -121.391912 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -16.300 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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -176.638335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.638335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.638335 (E_RNA) where: Base-Base interactions energy: -41.232 where: short stacking energy: -37.201 Base-Backbone interact. energy: 1.881 local terms energy: -137.286930 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: 4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -162.642691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.642691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.642691 (E_RNA) where: Base-Base interactions energy: -44.586 where: short stacking energy: -35.321 Base-Backbone interact. energy: -0.044 local terms energy: -118.013171 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -652.295243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.295243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.295243 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -205.087 Base-Backbone interact. energy: 1.678 local terms energy: -223.396627 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -575.572340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.572340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572340 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -173.292 Base-Backbone interact. energy: 2.570 local terms energy: -199.072131 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -527.721278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.721278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721278 (E_RNA) where: Base-Base interactions energy: -341.983 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.100 local terms energy: -185.638010 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -452.749297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.749297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.749297 (E_RNA) where: Base-Base interactions energy: -268.159 where: short stacking energy: -136.176 Base-Backbone interact. energy: 0.035 local terms energy: -184.625491 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -382.083721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.083721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.083721 (E_RNA) where: Base-Base interactions energy: -232.594 where: short stacking energy: -114.639 Base-Backbone interact. energy: 0.120 local terms energy: -149.609774 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -344.896865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.896865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.896865 (E_RNA) where: Base-Base interactions energy: -176.309 where: short stacking energy: -94.473 Base-Backbone interact. energy: -0.616 local terms energy: -167.971465 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -236.285322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.285322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.285322 (E_RNA) where: Base-Base interactions energy: -105.724 where: short stacking energy: -49.461 Base-Backbone interact. energy: -1.693 local terms energy: -128.868820 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -192.024064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.024064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.024064 (E_RNA) where: Base-Base interactions energy: -73.233 where: short stacking energy: -46.597 Base-Backbone interact. energy: 2.837 local terms energy: -121.627283 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: 9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -173.079126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.079126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.079126 (E_RNA) where: Base-Base interactions energy: -68.425 where: short stacking energy: -55.167 Base-Backbone interact. energy: -0.066 local terms energy: -104.588285 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -166.620221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.620221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.620221 (E_RNA) where: Base-Base interactions energy: -47.779 where: short stacking energy: -46.676 Base-Backbone interact. energy: 0.622 local terms energy: -119.463121 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: 3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -647.751774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.751774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.751774 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -201.530 Base-Backbone interact. energy: 0.171 local terms energy: -215.653832 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -63.380 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: 457 Temperature: 0.950000 Total energy: -562.995069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995069 (E_RNA) where: Base-Base interactions energy: -343.083 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.605 local terms energy: -219.306906 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -53.182 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -519.916658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.916658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916658 (E_RNA) where: Base-Base interactions energy: -325.476 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.269 local terms energy: -194.171648 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.537 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -468.944580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.944580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.944580 (E_RNA) where: Base-Base interactions energy: -292.688 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.196 local terms energy: -176.060212 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -351.422231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.422231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.422231 (E_RNA) where: Base-Base interactions energy: -190.558 where: short stacking energy: -93.759 Base-Backbone interact. energy: -0.784 local terms energy: -160.080297 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -362.898329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.898329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.898329 (E_RNA) where: Base-Base interactions energy: -206.127 where: short stacking energy: -115.552 Base-Backbone interact. energy: 0.987 local terms energy: -157.758086 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -235.850324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.850324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.850324 (E_RNA) where: Base-Base interactions energy: -112.023 where: short stacking energy: -68.911 Base-Backbone interact. energy: -1.241 local terms energy: -122.586507 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -190.934058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.934058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.934058 (E_RNA) where: Base-Base interactions energy: -66.313 where: short stacking energy: -63.417 Base-Backbone interact. energy: -0.464 local terms energy: -124.157266 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -180.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.763632 (E_RNA) where: Base-Base interactions energy: -70.425 where: short stacking energy: -54.119 Base-Backbone interact. energy: -2.615 local terms energy: -107.723491 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: 5.377 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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -159.918312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.918312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.918312 (E_RNA) where: Base-Base interactions energy: -39.235 where: short stacking energy: -31.164 Base-Backbone interact. energy: 0.315 local terms energy: -120.998656 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: 14.571 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -642.106882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.106882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.106882 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -204.214 Base-Backbone interact. energy: -0.283 local terms energy: -213.746492 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -569.237378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237378 (E_RNA) where: Base-Base interactions energy: -358.426 where: short stacking energy: -181.864 Base-Backbone interact. energy: -0.366 local terms energy: -210.446032 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -57.147 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -516.551760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.551760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.551760 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.137 local terms energy: -198.055494 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.748 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: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -458.085102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.085102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.085102 (E_RNA) where: Base-Base interactions energy: -268.385 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.977 local terms energy: -188.722503 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -339.723067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.723067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.723067 (E_RNA) where: Base-Base interactions energy: -193.327 where: short stacking energy: -93.903 Base-Backbone interact. energy: 1.283 local terms energy: -147.678340 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -15.465 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: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -364.866524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.866524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.866524 (E_RNA) where: Base-Base interactions energy: -199.822 where: short stacking energy: -102.770 Base-Backbone interact. energy: 2.634 local terms energy: -167.678997 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -250.279677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.279677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.279677 (E_RNA) where: Base-Base interactions energy: -120.315 where: short stacking energy: -75.306 Base-Backbone interact. energy: -0.397 local terms energy: -129.567158 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -192.458597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.458597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.458597 (E_RNA) where: Base-Base interactions energy: -71.720 where: short stacking energy: -47.369 Base-Backbone interact. energy: 1.331 local terms energy: -122.069915 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: 4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -199.164527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.164527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.164527 (E_RNA) where: Base-Base interactions energy: -67.440 where: short stacking energy: -54.221 Base-Backbone interact. energy: -0.035 local terms energy: -131.689702 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -170.227456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.227456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.227456 (E_RNA) where: Base-Base interactions energy: -51.759 where: short stacking energy: -37.972 Base-Backbone interact. energy: 0.900 local terms energy: -119.368725 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: 4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -642.467106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.467106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.467106 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -198.412 Base-Backbone interact. energy: 0.654 local terms energy: -216.586964 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -63.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -578.904176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.904176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904176 (E_RNA) where: Base-Base interactions energy: -362.506 where: short stacking energy: -177.022 Base-Backbone interact. energy: -0.508 local terms energy: -215.890632 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -510.850785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.850785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850785 (E_RNA) where: Base-Base interactions energy: -331.973 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.803 local terms energy: -178.074863 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -440.188263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.188263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.188263 (E_RNA) where: Base-Base interactions energy: -264.340 where: short stacking energy: -130.569 Base-Backbone interact. energy: 0.367 local terms energy: -176.215070 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -343.345481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.345481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.345481 (E_RNA) where: Base-Base interactions energy: -188.086 where: short stacking energy: -107.076 Base-Backbone interact. energy: 1.419 local terms energy: -156.677895 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -26.188 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: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -394.410568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.410568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.410568 (E_RNA) where: Base-Base interactions energy: -241.512 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.497 local terms energy: -152.401239 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -214.732742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.732742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.732742 (E_RNA) where: Base-Base interactions energy: -82.609 where: short stacking energy: -63.791 Base-Backbone interact. energy: -2.092 local terms energy: -130.031649 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -3.811 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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -192.870607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.870607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.870607 (E_RNA) where: Base-Base interactions energy: -67.186 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.864 local terms energy: -124.819926 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -190.979549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.979549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.979549 (E_RNA) where: Base-Base interactions energy: -68.648 where: short stacking energy: -56.904 Base-Backbone interact. energy: -0.962 local terms energy: -121.369680 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -180.669457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.669457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.669457 (E_RNA) where: Base-Base interactions energy: -52.717 where: short stacking energy: -44.191 Base-Backbone interact. energy: -1.021 local terms energy: -126.931175 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: 8.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -635.004440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.004440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.004440 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -194.720 Base-Backbone interact. energy: 0.941 local terms energy: -216.622986 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -593.649676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649676 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -190.826 Base-Backbone interact. energy: -0.232 local terms energy: -212.627644 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -536.381944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.381944 (E_RNA) where: Base-Base interactions energy: -337.522 where: short stacking energy: -165.493 Base-Backbone interact. energy: -2.655 local terms energy: -196.205776 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -466.372220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.372220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.372220 (E_RNA) where: Base-Base interactions energy: -266.917 where: short stacking energy: -138.760 Base-Backbone interact. energy: -0.311 local terms energy: -199.143682 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -428.338061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.338061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.338061 (E_RNA) where: Base-Base interactions energy: -261.135 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.316 local terms energy: -166.886775 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -31.712 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -343.867350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.867350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.867350 (E_RNA) where: Base-Base interactions energy: -185.798 where: short stacking energy: -90.411 Base-Backbone interact. energy: 0.649 local terms energy: -158.718136 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -215.729055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.729055 (E_RNA) where: Base-Base interactions energy: -67.207 where: short stacking energy: -65.865 Base-Backbone interact. energy: -0.409 local terms energy: -148.113096 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -201.218069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.218069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.218069 (E_RNA) where: Base-Base interactions energy: -59.386 where: short stacking energy: -48.420 Base-Backbone interact. energy: -0.063 local terms energy: -141.769143 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -181.539485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.539485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.539485 (E_RNA) where: Base-Base interactions energy: -59.464 where: short stacking energy: -31.772 Base-Backbone interact. energy: -2.188 local terms energy: -119.888068 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: 8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -171.638184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.638184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.638184 (E_RNA) where: Base-Base interactions energy: -60.714 where: short stacking energy: -38.569 Base-Backbone interact. energy: 1.108 local terms energy: -112.031433 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: 4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -634.663600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.663600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.663600 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -186.785 Base-Backbone interact. energy: -1.703 local terms energy: -219.656007 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -69.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -573.327982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.327982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327982 (E_RNA) where: Base-Base interactions energy: -358.718 where: short stacking energy: -187.487 Base-Backbone interact. energy: -0.235 local terms energy: -214.374508 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -550.751166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.751166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751166 (E_RNA) where: Base-Base interactions energy: -346.196 where: short stacking energy: -180.408 Base-Backbone interact. energy: -0.083 local terms energy: -204.473007 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -475.580940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.580940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580940 (E_RNA) where: Base-Base interactions energy: -280.306 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.484 local terms energy: -194.791297 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -441.489882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.489882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.489882 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -129.723 Base-Backbone interact. energy: 0.107 local terms energy: -167.158646 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -39.578 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -327.154613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.154613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.154613 (E_RNA) where: Base-Base interactions energy: -178.360 where: short stacking energy: -88.052 Base-Backbone interact. energy: -0.599 local terms energy: -148.195864 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -19.304 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -211.010374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.010374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.010374 (E_RNA) where: Base-Base interactions energy: -94.359 where: short stacking energy: -47.998 Base-Backbone interact. energy: -0.853 local terms energy: -115.798636 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -19.172 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: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -197.798448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.798448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.798448 (E_RNA) where: Base-Base interactions energy: -67.027 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.265 local terms energy: -130.507140 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -185.200190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.200190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.200190 (E_RNA) where: Base-Base interactions energy: -69.231 where: short stacking energy: -47.208 Base-Backbone interact. energy: -0.944 local terms energy: -115.025338 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: 1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -166.119373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.119373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.119373 (E_RNA) where: Base-Base interactions energy: -47.352 where: short stacking energy: -37.295 Base-Backbone interact. energy: -0.576 local terms energy: -118.191942 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: 14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -647.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.126824 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -199.831 Base-Backbone interact. energy: -0.012 local terms energy: -228.776704 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -578.329703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.329703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329703 (E_RNA) where: Base-Base interactions energy: -380.927 where: short stacking energy: -180.173 Base-Backbone interact. energy: -1.259 local terms energy: -196.143244 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -58.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -550.413467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.413467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.413467 (E_RNA) where: Base-Base interactions energy: -352.406 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.160 local terms energy: -197.847986 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -21.614 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: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -460.022910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.022910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.022910 (E_RNA) where: Base-Base interactions energy: -288.229 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.383 local terms energy: -171.410991 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -39.882 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -444.540544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.540544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.540544 (E_RNA) where: Base-Base interactions energy: -262.182 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.214 local terms energy: -182.144694 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -38.001 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -345.922063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.922063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.922063 (E_RNA) where: Base-Base interactions energy: -191.556 where: short stacking energy: -99.201 Base-Backbone interact. energy: -0.543 local terms energy: -153.822722 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -19.116 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -200.312703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.312703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.312703 (E_RNA) where: Base-Base interactions energy: -74.114 where: short stacking energy: -59.340 Base-Backbone interact. energy: -0.767 local terms energy: -125.431087 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -202.921374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.921374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.921374 (E_RNA) where: Base-Base interactions energy: -78.392 where: short stacking energy: -50.689 Base-Backbone interact. energy: 0.009 local terms energy: -124.538041 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: 4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -166.633366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.633366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.633366 (E_RNA) where: Base-Base interactions energy: -52.031 where: short stacking energy: -44.394 Base-Backbone interact. energy: -0.753 local terms energy: -113.848644 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -17.615 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -218.617856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.617856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.617856 (E_RNA) where: Base-Base interactions energy: -96.036 where: short stacking energy: -56.814 Base-Backbone interact. energy: 2.059 local terms energy: -124.640313 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -642.202346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.202346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.202346 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -199.841 Base-Backbone interact. energy: -0.459 local terms energy: -223.065081 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -605.724329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724329 (E_RNA) where: Base-Base interactions energy: -383.107 where: short stacking energy: -196.603 Base-Backbone interact. energy: -0.139 local terms energy: -222.478409 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -564.946834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946834 (E_RNA) where: Base-Base interactions energy: -360.881 where: short stacking energy: -176.930 Base-Backbone interact. energy: -0.159 local terms energy: -203.907518 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -59.346 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -442.800916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.800916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.800916 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.173 local terms energy: -183.835905 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -409.491304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.491304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.491304 (E_RNA) where: Base-Base interactions energy: -233.390 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.581 local terms energy: -175.520487 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -328.191493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.191493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.191493 (E_RNA) where: Base-Base interactions energy: -179.017 where: short stacking energy: -95.487 Base-Backbone interact. energy: -0.779 local terms energy: -148.395687 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -237.787394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.787394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.787394 (E_RNA) where: Base-Base interactions energy: -92.658 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.271 local terms energy: -144.858345 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -217.445325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.445325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.445325 (E_RNA) where: Base-Base interactions energy: -76.378 where: short stacking energy: -58.855 Base-Backbone interact. energy: -1.938 local terms energy: -139.129327 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -174.076615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.076615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.076615 (E_RNA) where: Base-Base interactions energy: -66.236 where: short stacking energy: -56.316 Base-Backbone interact. energy: 3.400 local terms energy: -111.240080 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: 3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -187.862664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.862664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.862664 (E_RNA) where: Base-Base interactions energy: -86.899 where: short stacking energy: -54.812 Base-Backbone interact. energy: -0.493 local terms energy: -100.470866 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: 7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -634.955969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.955969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.955969 (E_RNA) where: Base-Base interactions energy: -407.811 where: short stacking energy: -185.451 Base-Backbone interact. energy: -0.257 local terms energy: -226.888086 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -593.768662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.768662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768662 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -178.164 Base-Backbone interact. energy: -0.662 local terms energy: -219.685056 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -58.323 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -572.013696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.013696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.013696 (E_RNA) where: Base-Base interactions energy: -353.679 where: short stacking energy: -184.696 Base-Backbone interact. energy: 0.576 local terms energy: -218.910010 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -411.494434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.494434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.494434 (E_RNA) where: Base-Base interactions energy: -244.169 where: short stacking energy: -112.493 Base-Backbone interact. energy: -0.651 local terms energy: -166.674005 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -429.376614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.376614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.376614 (E_RNA) where: Base-Base interactions energy: -264.772 where: short stacking energy: -122.558 Base-Backbone interact. energy: -1.708 local terms energy: -162.896785 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -324.187382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.187382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.187382 (E_RNA) where: Base-Base interactions energy: -172.219 where: short stacking energy: -104.829 Base-Backbone interact. energy: -0.661 local terms energy: -151.306684 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -263.762606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.762606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.762606 (E_RNA) where: Base-Base interactions energy: -107.110 where: short stacking energy: -76.274 Base-Backbone interact. energy: -0.841 local terms energy: -155.811844 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -194.455889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.455889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.455889 (E_RNA) where: Base-Base interactions energy: -68.528 where: short stacking energy: -63.424 Base-Backbone interact. energy: 0.135 local terms energy: -126.063445 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: 3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -174.339588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.339588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.339588 (E_RNA) where: Base-Base interactions energy: -49.757 where: short stacking energy: -45.479 Base-Backbone interact. energy: -1.330 local terms energy: -123.252918 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: 3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -174.175639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.175639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.175639 (E_RNA) where: Base-Base interactions energy: -62.355 where: short stacking energy: -51.642 Base-Backbone interact. energy: 1.314 local terms energy: -113.135187 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -640.936395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.936395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.936395 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -200.805 Base-Backbone interact. energy: -1.568 local terms energy: -220.576683 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -576.840075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840075 (E_RNA) where: Base-Base interactions energy: -376.356 where: short stacking energy: -179.014 Base-Backbone interact. energy: -0.286 local terms energy: -200.197692 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -58.868 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -588.828385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.828385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828385 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.328 local terms energy: -217.584167 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -61.374 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: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -445.388842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.388842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388842 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -129.478 Base-Backbone interact. energy: 0.185 local terms energy: -180.338870 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -40.637 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: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -432.245635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.245635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.245635 (E_RNA) where: Base-Base interactions energy: -257.373 where: short stacking energy: -106.976 Base-Backbone interact. energy: -1.572 local terms energy: -173.300492 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -299.009737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.009737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.009737 (E_RNA) where: Base-Base interactions energy: -163.913 where: short stacking energy: -89.193 Base-Backbone interact. energy: -0.543 local terms energy: -134.553521 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -207.121355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.121355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.121355 (E_RNA) where: Base-Base interactions energy: -87.386 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.825 local terms energy: -118.911188 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -6.666 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -194.083985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.083985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.083985 (E_RNA) where: Base-Base interactions energy: -65.071 where: short stacking energy: -50.043 Base-Backbone interact. energy: 2.115 local terms energy: -131.128080 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: 4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -169.923252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.923252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.923252 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -39.031 Base-Backbone interact. energy: -0.368 local terms energy: -122.991867 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: 4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -197.375229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.375229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.375229 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -46.276 Base-Backbone interact. energy: -1.779 local terms energy: -128.889726 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -645.874741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.874741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.874741 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -198.982 Base-Backbone interact. energy: -0.763 local terms energy: -228.954720 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -570.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227514 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -179.894 Base-Backbone interact. energy: -0.249 local terms energy: -206.695721 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -581.569770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.569770 (E_RNA) where: Base-Base interactions energy: -364.818 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.104 local terms energy: -216.647880 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -60.072 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: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -462.855609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.855609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.855609 (E_RNA) where: Base-Base interactions energy: -268.747 where: short stacking energy: -131.573 Base-Backbone interact. energy: -0.424 local terms energy: -193.684041 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -441.778833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.778833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.778833 (E_RNA) where: Base-Base interactions energy: -263.156 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.410 local terms energy: -178.212301 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -327.327348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.327348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.327348 (E_RNA) where: Base-Base interactions energy: -163.144 where: short stacking energy: -83.991 Base-Backbone interact. energy: -2.288 local terms energy: -161.895438 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -213.594289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.594289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.594289 (E_RNA) where: Base-Base interactions energy: -90.988 where: short stacking energy: -77.036 Base-Backbone interact. energy: -0.351 local terms energy: -122.256208 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -211.090045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.090045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.090045 (E_RNA) where: Base-Base interactions energy: -84.760 where: short stacking energy: -59.955 Base-Backbone interact. energy: 1.021 local terms energy: -127.351025 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -190.982684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.982684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.982684 (E_RNA) where: Base-Base interactions energy: -63.468 where: short stacking energy: -55.595 Base-Backbone interact. energy: 1.640 local terms energy: -129.154746 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -163.829578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.829578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.829578 (E_RNA) where: Base-Base interactions energy: -53.803 where: short stacking energy: -35.773 Base-Backbone interact. energy: -1.546 local terms energy: -108.480246 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: 11.486 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -634.740851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.740851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.740851 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -195.274 Base-Backbone interact. energy: -0.409 local terms energy: -233.733885 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -587.721012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721012 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -179.319 Base-Backbone interact. energy: 1.351 local terms energy: -200.237010 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -580.650131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.650131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650131 (E_RNA) where: Base-Base interactions energy: -371.659 where: short stacking energy: -172.226 Base-Backbone interact. energy: 0.446 local terms energy: -209.436714 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -444.703255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.703255 (E_RNA) where: Base-Base interactions energy: -254.307 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.120 local terms energy: -190.276050 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -428.776956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.776956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.776956 (E_RNA) where: Base-Base interactions energy: -259.794 where: short stacking energy: -121.700 Base-Backbone interact. energy: -1.573 local terms energy: -167.409999 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -32.487 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: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -318.195965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.195965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.195965 (E_RNA) where: Base-Base interactions energy: -165.235 where: short stacking energy: -96.549 Base-Backbone interact. energy: 0.223 local terms energy: -153.183726 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -196.601425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.601425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.601425 (E_RNA) where: Base-Base interactions energy: -64.452 where: short stacking energy: -51.779 Base-Backbone interact. energy: -0.276 local terms energy: -131.872637 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: 0.367 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -175.408154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.408154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.408154 (E_RNA) where: Base-Base interactions energy: -51.581 where: short stacking energy: -39.954 Base-Backbone interact. energy: -0.434 local terms energy: -123.393846 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -186.654445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.654445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.654445 (E_RNA) where: Base-Base interactions energy: -66.749 where: short stacking energy: -48.033 Base-Backbone interact. energy: 0.216 local terms energy: -120.121704 where: bonds (distance) C4'-P energy: -40.206 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: 2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -168.903762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.903762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.903762 (E_RNA) where: Base-Base interactions energy: -61.450 where: short stacking energy: -51.263 Base-Backbone interact. energy: -0.741 local terms energy: -106.712987 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: 12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -650.050716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.050716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.050716 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -202.809 Base-Backbone interact. energy: 0.735 local terms energy: -221.786555 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -66.505 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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -597.130987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130987 (E_RNA) where: Base-Base interactions energy: -383.022 where: short stacking energy: -180.883 Base-Backbone interact. energy: -0.086 local terms energy: -214.022949 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -572.262855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262855 (E_RNA) where: Base-Base interactions energy: -368.503 where: short stacking energy: -184.615 Base-Backbone interact. energy: 3.108 local terms energy: -206.868167 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -449.179485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.179485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.179485 (E_RNA) where: Base-Base interactions energy: -262.783 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.833 local terms energy: -185.564071 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -43.795 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: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -422.733388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.733388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.733388 (E_RNA) where: Base-Base interactions energy: -239.954 where: short stacking energy: -115.500 Base-Backbone interact. energy: -2.350 local terms energy: -180.429385 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -324.046974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046974 (E_RNA) where: Base-Base interactions energy: -168.760 where: short stacking energy: -94.229 Base-Backbone interact. energy: -0.362 local terms energy: -154.924964 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -213.630276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.630276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.630276 (E_RNA) where: Base-Base interactions energy: -82.986 where: short stacking energy: -50.867 Base-Backbone interact. energy: -1.433 local terms energy: -129.211732 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -178.854537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.854537 (E_RNA) where: Base-Base interactions energy: -49.623 where: short stacking energy: -49.623 Base-Backbone interact. energy: 1.606 local terms energy: -130.838326 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -183.847260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.847260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.847260 (E_RNA) where: Base-Base interactions energy: -54.495 where: short stacking energy: -54.988 Base-Backbone interact. energy: -1.733 local terms energy: -127.619397 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -168.325465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.325465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.325465 (E_RNA) where: Base-Base interactions energy: -46.617 where: short stacking energy: -42.920 Base-Backbone interact. energy: 0.913 local terms energy: -122.620482 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -647.098346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.098346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.098346 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -197.685 Base-Backbone interact. energy: -0.053 local terms energy: -225.638942 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -65.677 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -602.580043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.580043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580043 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -192.639 Base-Backbone interact. energy: -0.749 local terms energy: -204.122557 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -573.645909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.645909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.645909 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -182.210 Base-Backbone interact. energy: -0.756 local terms energy: -209.373317 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -451.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.333108 (E_RNA) where: Base-Base interactions energy: -282.330 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.941 local terms energy: -168.062019 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -415.265450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.265450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.265450 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -131.062 Base-Backbone interact. energy: -0.132 local terms energy: -171.341373 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -328.187669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.187669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.187669 (E_RNA) where: Base-Base interactions energy: -169.526 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.266 local terms energy: -158.396531 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -11.791 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: 469 Temperature: 1.200000 Total energy: -199.457557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.457557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.457557 (E_RNA) where: Base-Base interactions energy: -77.108 where: short stacking energy: -65.434 Base-Backbone interact. energy: -1.219 local terms energy: -121.130604 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -201.126948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126948 (E_RNA) where: Base-Base interactions energy: -68.384 where: short stacking energy: -47.281 Base-Backbone interact. energy: -0.819 local terms energy: -131.924034 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -181.851806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.851806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.851806 (E_RNA) where: Base-Base interactions energy: -55.483 where: short stacking energy: -47.343 Base-Backbone interact. energy: 0.630 local terms energy: -126.998837 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: 9.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -184.438477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.438477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.438477 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.642 local terms energy: -123.545790 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: 5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -656.588209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.588209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.588209 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -207.482 Base-Backbone interact. energy: -1.110 local terms energy: -242.684810 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -69.454 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -605.051186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051186 (E_RNA) where: Base-Base interactions energy: -388.487 where: short stacking energy: -192.801 Base-Backbone interact. energy: -0.096 local terms energy: -216.468613 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -67.298 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: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -570.001132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.001132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001132 (E_RNA) where: Base-Base interactions energy: -354.168 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.332 local terms energy: -215.501612 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -476.549974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.549974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.549974 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -142.800 Base-Backbone interact. energy: -0.309 local terms energy: -162.963477 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -30.697 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -410.988508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.988508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.988508 (E_RNA) where: Base-Base interactions energy: -224.963 where: short stacking energy: -114.326 Base-Backbone interact. energy: -1.562 local terms energy: -184.464283 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -337.676397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.676397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.676397 (E_RNA) where: Base-Base interactions energy: -183.282 where: short stacking energy: -97.717 Base-Backbone interact. energy: -0.708 local terms energy: -153.686761 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -209.113973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.113973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.113973 (E_RNA) where: Base-Base interactions energy: -95.731 where: short stacking energy: -59.538 Base-Backbone interact. energy: 0.057 local terms energy: -113.440229 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -214.067424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.067424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.067424 (E_RNA) where: Base-Base interactions energy: -94.609 where: short stacking energy: -72.758 Base-Backbone interact. energy: 4.605 local terms energy: -124.063766 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -4.484 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: 470 Temperature: 1.300000 Total energy: -176.005991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.005991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.005991 (E_RNA) where: Base-Base interactions energy: -56.347 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.140 local terms energy: -119.519129 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -163.152174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.152174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.152174 (E_RNA) where: Base-Base interactions energy: -56.784 where: short stacking energy: -53.893 Base-Backbone interact. energy: -0.799 local terms energy: -105.569139 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: 3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -635.013518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.013518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.013518 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -195.054 Base-Backbone interact. energy: -0.399 local terms energy: -218.488121 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -623.044796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.044796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.044796 (E_RNA) where: Base-Base interactions energy: -400.598 where: short stacking energy: -200.630 Base-Backbone interact. energy: -0.094 local terms energy: -222.352191 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -67.102 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -576.382248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.382248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.382248 (E_RNA) where: Base-Base interactions energy: -365.634 where: short stacking energy: -179.669 Base-Backbone interact. energy: -0.723 local terms energy: -210.025324 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -486.279250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.279250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279250 (E_RNA) where: Base-Base interactions energy: -285.270 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.322 local terms energy: -200.687575 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -417.402259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.402259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.402259 (E_RNA) where: Base-Base interactions energy: -240.956 where: short stacking energy: -129.221 Base-Backbone interact. energy: -1.143 local terms energy: -175.303143 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -319.524369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.524369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.524369 (E_RNA) where: Base-Base interactions energy: -165.706 where: short stacking energy: -85.954 Base-Backbone interact. energy: -0.590 local terms energy: -153.228544 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -224.584027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.584027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.584027 (E_RNA) where: Base-Base interactions energy: -74.554 where: short stacking energy: -55.994 Base-Backbone interact. energy: -0.715 local terms energy: -149.315456 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -207.837030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.837030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.837030 (E_RNA) where: Base-Base interactions energy: -71.249 where: short stacking energy: -61.924 Base-Backbone interact. energy: -0.303 local terms energy: -136.284614 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -9.938 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: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -175.253966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.253966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.253966 (E_RNA) where: Base-Base interactions energy: -65.076 where: short stacking energy: -50.731 Base-Backbone interact. energy: -0.553 local terms energy: -109.625279 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -166.289572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.289572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.289572 (E_RNA) where: Base-Base interactions energy: -57.943 where: short stacking energy: -55.055 Base-Backbone interact. energy: -0.450 local terms energy: -107.896039 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: 3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -639.414391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.414391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.414391 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -188.960 Base-Backbone interact. energy: -0.456 local terms energy: -229.888071 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -608.238934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.238934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.238934 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -185.037 Base-Backbone interact. energy: -0.020 local terms energy: -213.397902 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -543.973380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.973380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.973380 (E_RNA) where: Base-Base interactions energy: -337.342 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.899 local terms energy: -205.732736 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -465.876608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.876608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.876608 (E_RNA) where: Base-Base interactions energy: -305.133 where: short stacking energy: -148.927 Base-Backbone interact. energy: 4.696 local terms energy: -165.439728 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -43.139 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: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -399.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.752904 (E_RNA) where: Base-Base interactions energy: -226.398 where: short stacking energy: -120.090 Base-Backbone interact. energy: 0.185 local terms energy: -173.539388 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -299.148164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.148164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.148164 (E_RNA) where: Base-Base interactions energy: -149.326 where: short stacking energy: -92.158 Base-Backbone interact. energy: -1.982 local terms energy: -147.839903 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -199.836901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.836901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.836901 (E_RNA) where: Base-Base interactions energy: -75.171 where: short stacking energy: -46.655 Base-Backbone interact. energy: -1.122 local terms energy: -123.544186 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -226.488569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.488569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.488569 (E_RNA) where: Base-Base interactions energy: -98.756 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.668 local terms energy: -127.064526 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -185.671158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.671158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.671158 (E_RNA) where: Base-Base interactions energy: -66.753 where: short stacking energy: -64.026 Base-Backbone interact. energy: 0.783 local terms energy: -119.701249 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -156.385028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.385028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.385028 (E_RNA) where: Base-Base interactions energy: -51.319 where: short stacking energy: -45.672 Base-Backbone interact. energy: -0.294 local terms energy: -104.771834 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: 15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -652.671006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.671006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.671006 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -214.950 Base-Backbone interact. energy: -0.321 local terms energy: -227.870848 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -597.285060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285060 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -171.560 Base-Backbone interact. energy: 0.982 local terms energy: -206.439648 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -602.997320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997320 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -171.804 Base-Backbone interact. energy: -1.011 local terms energy: -214.300401 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -440.785554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.785554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.785554 (E_RNA) where: Base-Base interactions energy: -270.087 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.576 local terms energy: -170.121635 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -418.682834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.682834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.682834 (E_RNA) where: Base-Base interactions energy: -260.681 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.424 local terms energy: -157.577596 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -284.210767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.210767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.210767 (E_RNA) where: Base-Base interactions energy: -135.962 where: short stacking energy: -73.823 Base-Backbone interact. energy: -0.983 local terms energy: -147.265546 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -7.469 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: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -210.087379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.087379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.087379 (E_RNA) where: Base-Base interactions energy: -84.962 where: short stacking energy: -70.388 Base-Backbone interact. energy: -0.846 local terms energy: -124.279503 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -199.101166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.101166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.101166 (E_RNA) where: Base-Base interactions energy: -58.933 where: short stacking energy: -45.494 Base-Backbone interact. energy: -0.076 local terms energy: -140.091585 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -185.741861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.741861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.741861 (E_RNA) where: Base-Base interactions energy: -60.489 where: short stacking energy: -45.691 Base-Backbone interact. energy: -0.975 local terms energy: -124.277503 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -170.233854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.233854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.233854 (E_RNA) where: Base-Base interactions energy: -57.618 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.999 local terms energy: -111.616796 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: 8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -644.846780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.846780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.846780 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -215.465 Base-Backbone interact. energy: 0.396 local terms energy: -227.593933 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -593.763217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.763217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763217 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -185.281 Base-Backbone interact. energy: -0.040 local terms energy: -214.099620 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -63.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -607.404587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404587 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -195.728 Base-Backbone interact. energy: -0.214 local terms energy: -205.944680 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -439.928174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.928174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.928174 (E_RNA) where: Base-Base interactions energy: -270.840 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.261 local terms energy: -168.826699 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -411.927605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.927605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.927605 (E_RNA) where: Base-Base interactions energy: -248.207 where: short stacking energy: -98.589 Base-Backbone interact. energy: 2.978 local terms energy: -166.699513 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -319.021044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.021044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.021044 (E_RNA) where: Base-Base interactions energy: -164.357 where: short stacking energy: -83.876 Base-Backbone interact. energy: -0.230 local terms energy: -154.434157 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -207.136046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.136046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.136046 (E_RNA) where: Base-Base interactions energy: -88.421 where: short stacking energy: -77.605 Base-Backbone interact. energy: 0.091 local terms energy: -118.806683 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -210.493941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.493941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.493941 (E_RNA) where: Base-Base interactions energy: -81.795 where: short stacking energy: -59.058 Base-Backbone interact. energy: 0.902 local terms energy: -129.600104 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -4.592 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -175.678750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.678750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.678750 (E_RNA) where: Base-Base interactions energy: -58.072 where: short stacking energy: -42.608 Base-Backbone interact. energy: -0.619 local terms energy: -116.987674 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: 3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -169.676390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.676390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.676390 (E_RNA) where: Base-Base interactions energy: -51.894 where: short stacking energy: -39.958 Base-Backbone interact. energy: 2.250 local terms energy: -120.031872 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -643.149875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.149875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.149875 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -202.515 Base-Backbone interact. energy: -0.010 local terms energy: -219.779610 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -613.426912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.426912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426912 (E_RNA) where: Base-Base interactions energy: -388.271 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.219 local terms energy: -224.937041 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -63.765 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: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -582.150015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150015 (E_RNA) where: Base-Base interactions energy: -361.505 where: short stacking energy: -182.882 Base-Backbone interact. energy: -0.155 local terms energy: -220.490571 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -456.233579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.233579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.233579 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -139.086 Base-Backbone interact. energy: -0.976 local terms energy: -187.518565 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -37.909 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -421.157971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.157971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.157971 (E_RNA) where: Base-Base interactions energy: -266.464 where: short stacking energy: -135.928 Base-Backbone interact. energy: 3.000 local terms energy: -157.693534 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -39.446 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -313.178664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.178664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.178664 (E_RNA) where: Base-Base interactions energy: -173.665 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.972 local terms energy: -138.541318 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -202.298394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.298394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.298394 (E_RNA) where: Base-Base interactions energy: -70.777 where: short stacking energy: -56.656 Base-Backbone interact. energy: -0.845 local terms energy: -130.677205 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -207.100932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.100932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.100932 (E_RNA) where: Base-Base interactions energy: -88.146 where: short stacking energy: -61.512 Base-Backbone interact. energy: -1.542 local terms energy: -117.413163 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: 2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -185.152426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.152426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.152426 (E_RNA) where: Base-Base interactions energy: -65.443 where: short stacking energy: -61.964 Base-Backbone interact. energy: 2.357 local terms energy: -122.067090 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -168.209413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.209413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.209413 (E_RNA) where: Base-Base interactions energy: -69.097 where: short stacking energy: -44.362 Base-Backbone interact. energy: -0.745 local terms energy: -98.367220 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -628.159447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.159447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.159447 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -194.539 Base-Backbone interact. energy: -0.245 local terms energy: -224.451261 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -615.024893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.024893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.024893 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -184.914 Base-Backbone interact. energy: -0.474 local terms energy: -212.952135 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -571.192205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192205 (E_RNA) where: Base-Base interactions energy: -365.518 where: short stacking energy: -184.406 Base-Backbone interact. energy: -0.027 local terms energy: -205.647056 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -30.373 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -447.592242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.592242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.592242 (E_RNA) where: Base-Base interactions energy: -278.947 where: short stacking energy: -116.706 Base-Backbone interact. energy: 0.538 local terms energy: -169.183844 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -27.536 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: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -422.044945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.044945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.044945 (E_RNA) where: Base-Base interactions energy: -252.778 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.818 local terms energy: -168.449222 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -353.473276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.473276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.473276 (E_RNA) where: Base-Base interactions energy: -200.118 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.350 local terms energy: -153.005136 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -218.413958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.413958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.413958 (E_RNA) where: Base-Base interactions energy: -93.240 where: short stacking energy: -56.566 Base-Backbone interact. energy: 0.980 local terms energy: -126.153967 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -209.892680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.892680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.892680 (E_RNA) where: Base-Base interactions energy: -85.698 where: short stacking energy: -58.054 Base-Backbone interact. energy: 1.669 local terms energy: -125.863502 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: 6.592 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: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -184.514544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.514544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.514544 (E_RNA) where: Base-Base interactions energy: -58.724 where: short stacking energy: -51.064 Base-Backbone interact. energy: 1.399 local terms energy: -127.189697 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: 0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -184.905826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.905826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.905826 (E_RNA) where: Base-Base interactions energy: -63.716 where: short stacking energy: -60.135 Base-Backbone interact. energy: 1.880 local terms energy: -123.069780 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: 7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -651.330985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.330985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.330985 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -202.623 Base-Backbone interact. energy: 0.992 local terms energy: -220.815484 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -68.293 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: 477 Temperature: 0.950000 Total energy: -613.782797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.782797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.782797 (E_RNA) where: Base-Base interactions energy: -397.001 where: short stacking energy: -194.612 Base-Backbone interact. energy: -0.530 local terms energy: -216.252645 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -595.748953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.748953 (E_RNA) where: Base-Base interactions energy: -380.556 where: short stacking energy: -191.203 Base-Backbone interact. energy: -0.362 local terms energy: -214.830850 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -454.225915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.225915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.225915 (E_RNA) where: Base-Base interactions energy: -284.161 where: short stacking energy: -137.025 Base-Backbone interact. energy: -0.706 local terms energy: -169.359307 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -396.655445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.655445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.655445 (E_RNA) where: Base-Base interactions energy: -224.853 where: short stacking energy: -107.975 Base-Backbone interact. energy: -0.224 local terms energy: -171.578666 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -32.337 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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -327.466896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.466896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.466896 (E_RNA) where: Base-Base interactions energy: -182.264 where: short stacking energy: -97.727 Base-Backbone interact. energy: 1.520 local terms energy: -146.722209 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -236.078406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.078406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.078406 (E_RNA) where: Base-Base interactions energy: -94.562 where: short stacking energy: -63.491 Base-Backbone interact. energy: -1.755 local terms energy: -139.761301 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -194.913777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.913777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.913777 (E_RNA) where: Base-Base interactions energy: -53.866 where: short stacking energy: -37.822 Base-Backbone interact. energy: -0.710 local terms energy: -140.337451 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: 3.762 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -176.437861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.437861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.437861 (E_RNA) where: Base-Base interactions energy: -71.521 where: short stacking energy: -55.325 Base-Backbone interact. energy: -1.993 local terms energy: -102.923519 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -2.739 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -171.712527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.712527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.712527 (E_RNA) where: Base-Base interactions energy: -65.329 where: short stacking energy: -54.392 Base-Backbone interact. energy: 0.400 local terms energy: -106.783695 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -634.863452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.863452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.863452 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -199.482 Base-Backbone interact. energy: -0.020 local terms energy: -224.339728 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -66.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -613.359625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.359625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.359625 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.339 local terms energy: -213.446526 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -587.748772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748772 (E_RNA) where: Base-Base interactions energy: -378.470 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.289 local terms energy: -208.989850 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -57.830 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -467.874860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.874860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.874860 (E_RNA) where: Base-Base interactions energy: -299.314 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.583 local terms energy: -167.977963 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -344.381521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.381521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.381521 (E_RNA) where: Base-Base interactions energy: -175.834 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.682 local terms energy: -167.865445 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -354.618817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.618817 (E_RNA) where: Base-Base interactions energy: -196.586 where: short stacking energy: -100.882 Base-Backbone interact. energy: -0.667 local terms energy: -157.366193 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -219.167203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.167203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.167203 (E_RNA) where: Base-Base interactions energy: -93.619 where: short stacking energy: -77.275 Base-Backbone interact. energy: 0.394 local terms energy: -125.941838 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -227.748805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.748805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.748805 (E_RNA) where: Base-Base interactions energy: -96.871 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.376 local terms energy: -130.502111 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -176.123755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.123755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.123755 (E_RNA) where: Base-Base interactions energy: -58.163 where: short stacking energy: -43.037 Base-Backbone interact. energy: 0.218 local terms energy: -118.179328 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: 6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -173.024124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.024124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.024124 (E_RNA) where: Base-Base interactions energy: -56.782 where: short stacking energy: -53.754 Base-Backbone interact. energy: -0.451 local terms energy: -115.791640 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: 2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -656.759388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.759388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.759388 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -200.921 Base-Backbone interact. energy: -0.042 local terms energy: -228.897569 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -61.325 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -594.423784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423784 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -191.361 Base-Backbone interact. energy: 1.315 local terms energy: -199.321787 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -587.368400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368400 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -174.599 Base-Backbone interact. energy: -1.200 local terms energy: -203.457391 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -65.683 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -444.768362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.768362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.768362 (E_RNA) where: Base-Base interactions energy: -271.738 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.769 local terms energy: -172.261702 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -401.437685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.437685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.437685 (E_RNA) where: Base-Base interactions energy: -235.793 where: short stacking energy: -103.989 Base-Backbone interact. energy: 1.261 local terms energy: -166.905823 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -346.564251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.564251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.564251 (E_RNA) where: Base-Base interactions energy: -195.778 where: short stacking energy: -95.012 Base-Backbone interact. energy: 1.571 local terms energy: -152.356997 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -223.459627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.459627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.459627 (E_RNA) where: Base-Base interactions energy: -99.311 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.726 local terms energy: -123.422585 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -188.413433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.413433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.413433 (E_RNA) where: Base-Base interactions energy: -50.367 where: short stacking energy: -49.606 Base-Backbone interact. energy: -0.354 local terms energy: -137.692506 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -165.402403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.402403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.402403 (E_RNA) where: Base-Base interactions energy: -52.541 where: short stacking energy: -46.420 Base-Backbone interact. energy: 0.519 local terms energy: -113.380716 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -172.800963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.800963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.800963 (E_RNA) where: Base-Base interactions energy: -60.030 where: short stacking energy: -43.147 Base-Backbone interact. energy: -0.490 local terms energy: -112.281373 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: 3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -634.389273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.389273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.389273 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -202.392 Base-Backbone interact. energy: -0.034 local terms energy: -218.867752 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -65.400 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -604.134492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.134492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134492 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -190.552 Base-Backbone interact. energy: -0.042 local terms energy: -221.643125 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -66.128 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -594.561126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561126 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.075 local terms energy: -216.309510 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -488.681065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.681065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681065 (E_RNA) where: Base-Base interactions energy: -306.626 where: short stacking energy: -138.235 Base-Backbone interact. energy: -0.693 local terms energy: -181.361848 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -45.640 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: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -361.761104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.761104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761104 (E_RNA) where: Base-Base interactions energy: -205.273 where: short stacking energy: -111.120 Base-Backbone interact. energy: -0.302 local terms energy: -156.186335 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -326.985857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.985857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.985857 (E_RNA) where: Base-Base interactions energy: -176.477 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.232 local terms energy: -150.277099 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -196.136151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.136151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.136151 (E_RNA) where: Base-Base interactions energy: -54.936 where: short stacking energy: -44.662 Base-Backbone interact. energy: -0.207 local terms energy: -140.993155 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: 2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -194.088383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.088383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.088383 (E_RNA) where: Base-Base interactions energy: -72.330 where: short stacking energy: -59.870 Base-Backbone interact. energy: 3.553 local terms energy: -125.311329 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -192.797212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.797212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.797212 (E_RNA) where: Base-Base interactions energy: -79.607 where: short stacking energy: -43.387 Base-Backbone interact. energy: -0.577 local terms energy: -112.612986 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: 14.413 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -162.337848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.337848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.337848 (E_RNA) where: Base-Base interactions energy: -48.708 where: short stacking energy: -43.988 Base-Backbone interact. energy: -0.344 local terms energy: -113.285510 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -644.752473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.752473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.752473 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -199.891 Base-Backbone interact. energy: -0.380 local terms energy: -221.583915 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -600.945693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945693 (E_RNA) where: Base-Base interactions energy: -389.133 where: short stacking energy: -180.151 Base-Backbone interact. energy: -1.593 local terms energy: -210.220416 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -59.152 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -590.628950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628950 (E_RNA) where: Base-Base interactions energy: -375.109 where: short stacking energy: -199.990 Base-Backbone interact. energy: 0.241 local terms energy: -215.761407 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -66.516 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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -491.954347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.954347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.954347 (E_RNA) where: Base-Base interactions energy: -302.292 where: short stacking energy: -135.109 Base-Backbone interact. energy: -1.268 local terms energy: -188.394854 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -343.378427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.378427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.378427 (E_RNA) where: Base-Base interactions energy: -199.692 where: short stacking energy: -122.861 Base-Backbone interact. energy: -1.058 local terms energy: -142.627984 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -347.845914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.845914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.845914 (E_RNA) where: Base-Base interactions energy: -191.532 where: short stacking energy: -98.617 Base-Backbone interact. energy: -0.478 local terms energy: -155.836626 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -203.120961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.120961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.120961 (E_RNA) where: Base-Base interactions energy: -84.532 where: short stacking energy: -55.759 Base-Backbone interact. energy: 6.245 local terms energy: -124.833794 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -21.176 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -186.267775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.267775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.267775 (E_RNA) where: Base-Base interactions energy: -61.135 where: short stacking energy: -57.526 Base-Backbone interact. energy: -0.945 local terms energy: -124.187080 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: 5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -172.721532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.721532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.721532 (E_RNA) where: Base-Base interactions energy: -53.257 where: short stacking energy: -46.625 Base-Backbone interact. energy: -0.091 local terms energy: -119.372883 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: 3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -179.752733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.752733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.752733 (E_RNA) where: Base-Base interactions energy: -48.201 where: short stacking energy: -45.771 Base-Backbone interact. energy: 0.344 local terms energy: -131.895760 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: 4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -649.248716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.248716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.248716 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -209.077 Base-Backbone interact. energy: -0.178 local terms energy: -214.004349 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -65.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -602.765746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.765746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765746 (E_RNA) where: Base-Base interactions energy: -390.531 where: short stacking energy: -181.566 Base-Backbone interact. energy: 0.006 local terms energy: -212.240645 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -59.634 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -563.570949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570949 (E_RNA) where: Base-Base interactions energy: -357.264 where: short stacking energy: -181.502 Base-Backbone interact. energy: 1.109 local terms energy: -207.415806 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -58.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -470.046745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.046745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.046745 (E_RNA) where: Base-Base interactions energy: -297.495 where: short stacking energy: -142.502 Base-Backbone interact. energy: -1.205 local terms energy: -171.346540 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -372.220017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.220017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.220017 (E_RNA) where: Base-Base interactions energy: -205.857 where: short stacking energy: -124.514 Base-Backbone interact. energy: 0.734 local terms energy: -167.097088 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -311.771847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.771847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.771847 (E_RNA) where: Base-Base interactions energy: -170.724 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.508 local terms energy: -140.540077 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -242.196266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.196266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.196266 (E_RNA) where: Base-Base interactions energy: -100.616 where: short stacking energy: -59.596 Base-Backbone interact. energy: 4.419 local terms energy: -145.999214 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -205.776581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.776581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.776581 (E_RNA) where: Base-Base interactions energy: -78.983 where: short stacking energy: -53.963 Base-Backbone interact. energy: -1.620 local terms energy: -125.174379 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -186.868799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.868799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.868799 (E_RNA) where: Base-Base interactions energy: -79.110 where: short stacking energy: -38.354 Base-Backbone interact. energy: 0.390 local terms energy: -108.148265 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: 4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -170.698070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.698070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.698070 (E_RNA) where: Base-Base interactions energy: -72.042 where: short stacking energy: -53.536 Base-Backbone interact. energy: -0.971 local terms energy: -97.684868 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: 10.468 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: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -631.593987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.593987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.593987 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -200.960 Base-Backbone interact. energy: -0.020 local terms energy: -220.995691 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -585.820572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820572 (E_RNA) where: Base-Base interactions energy: -382.202 where: short stacking energy: -186.416 Base-Backbone interact. energy: 0.493 local terms energy: -204.111405 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -579.477352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477352 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -171.206 Base-Backbone interact. energy: -1.168 local terms energy: -201.131623 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -22.830 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -474.618099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.618099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.618099 (E_RNA) where: Base-Base interactions energy: -275.265 where: short stacking energy: -131.068 Base-Backbone interact. energy: -0.265 local terms energy: -199.088650 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -334.746039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.746039 (E_RNA) where: Base-Base interactions energy: -183.199 where: short stacking energy: -107.884 Base-Backbone interact. energy: -0.846 local terms energy: -150.701328 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -248.884783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.884783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.884783 (E_RNA) where: Base-Base interactions energy: -111.365 where: short stacking energy: -68.020 Base-Backbone interact. energy: 0.581 local terms energy: -138.101079 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -315.092079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.092079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.092079 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.276 local terms energy: -133.348675 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -192.120712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.120712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.120712 (E_RNA) where: Base-Base interactions energy: -68.260 where: short stacking energy: -64.055 Base-Backbone interact. energy: -1.759 local terms energy: -122.101615 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -14.793 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -178.835780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.835780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.835780 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -34.549 Base-Backbone interact. energy: 0.427 local terms energy: -119.012293 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: 5.546 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: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -162.772389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.772389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.772389 (E_RNA) where: Base-Base interactions energy: -46.507 where: short stacking energy: -42.582 Base-Backbone interact. energy: -0.687 local terms energy: -115.578389 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: 7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -647.019829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.019829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.019829 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -195.859 Base-Backbone interact. energy: -0.708 local terms energy: -223.757785 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -66.446 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: 484 Temperature: 0.950000 Total energy: -599.095545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.095545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.095545 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -188.602 Base-Backbone interact. energy: -0.285 local terms energy: -217.618539 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -582.354486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.354486 (E_RNA) where: Base-Base interactions energy: -355.639 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.346 local terms energy: -226.369666 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -62.538 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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -469.657955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.657955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.657955 (E_RNA) where: Base-Base interactions energy: -281.916 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.619 local terms energy: -187.122943 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -42.075 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -343.582703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.582703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.582703 (E_RNA) where: Base-Base interactions energy: -184.167 where: short stacking energy: -119.427 Base-Backbone interact. energy: 1.506 local terms energy: -160.921333 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -221.765750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.765750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.765750 (E_RNA) where: Base-Base interactions energy: -76.454 where: short stacking energy: -59.064 Base-Backbone interact. energy: -1.042 local terms energy: -144.269938 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -25.804 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -322.753569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.753569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.753569 (E_RNA) where: Base-Base interactions energy: -177.794 where: short stacking energy: -84.946 Base-Backbone interact. energy: 0.919 local terms energy: -145.878135 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -11.353 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: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -214.850555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.850555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.850555 (E_RNA) where: Base-Base interactions energy: -102.701 where: short stacking energy: -63.228 Base-Backbone interact. energy: -0.183 local terms energy: -111.966149 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -6.039 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: 484 Temperature: 1.300000 Total energy: -185.888818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.888818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.888818 (E_RNA) where: Base-Base interactions energy: -50.364 where: short stacking energy: -43.517 Base-Backbone interact. energy: -0.240 local terms energy: -135.285243 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -177.109146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.109146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.109146 (E_RNA) where: Base-Base interactions energy: -63.137 where: short stacking energy: -57.656 Base-Backbone interact. energy: -0.109 local terms energy: -113.863223 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -10.809 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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -649.174437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.174437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.174437 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -196.249 Base-Backbone interact. energy: -0.370 local terms energy: -226.154920 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -602.518614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.518614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.518614 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -181.657 Base-Backbone interact. energy: -1.009 local terms energy: -215.852801 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -555.472696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.472696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.472696 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.087 local terms energy: -201.453714 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -436.644953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.644953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.644953 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -130.264 Base-Backbone interact. energy: 2.061 local terms energy: -179.704875 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -38.864 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: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -376.361346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.361346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.361346 (E_RNA) where: Base-Base interactions energy: -215.010 where: short stacking energy: -108.441 Base-Backbone interact. energy: 0.061 local terms energy: -161.412684 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -364.172358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.172358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.172358 (E_RNA) where: Base-Base interactions energy: -205.669 where: short stacking energy: -92.961 Base-Backbone interact. energy: 1.331 local terms energy: -159.834278 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -224.120734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.120734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.120734 (E_RNA) where: Base-Base interactions energy: -73.379 where: short stacking energy: -66.302 Base-Backbone interact. energy: 1.926 local terms energy: -152.667700 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -188.140941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.140941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.140941 (E_RNA) where: Base-Base interactions energy: -65.774 where: short stacking energy: -49.072 Base-Backbone interact. energy: 0.020 local terms energy: -122.387533 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: 0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -186.482819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.482819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.482819 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.422 local terms energy: -122.902442 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -169.027617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.027617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.027617 (E_RNA) where: Base-Base interactions energy: -51.767 where: short stacking energy: -46.370 Base-Backbone interact. energy: 5.133 local terms energy: -122.394499 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -10.130 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: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -649.452782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.452782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.452782 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -201.807 Base-Backbone interact. energy: -0.267 local terms energy: -216.289325 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -594.783464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.783464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783464 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -198.118 Base-Backbone interact. energy: -0.022 local terms energy: -202.752370 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -571.523317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.523317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523317 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.142 local terms energy: -205.333854 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -467.459013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.459013 (E_RNA) where: Base-Base interactions energy: -279.151 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.088 local terms energy: -188.219753 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -390.633617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.633617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.633617 (E_RNA) where: Base-Base interactions energy: -228.507 where: short stacking energy: -120.833 Base-Backbone interact. energy: 1.427 local terms energy: -163.553976 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -342.791656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.791656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.791656 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -108.202 Base-Backbone interact. energy: -1.348 local terms energy: -148.628835 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -208.038030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.038030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.038030 (E_RNA) where: Base-Base interactions energy: -80.311 where: short stacking energy: -54.793 Base-Backbone interact. energy: -2.322 local terms energy: -125.405003 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -189.505026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.505026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.505026 (E_RNA) where: Base-Base interactions energy: -68.618 where: short stacking energy: -46.458 Base-Backbone interact. energy: -1.287 local terms energy: -119.599771 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -179.712691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.712691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.712691 (E_RNA) where: Base-Base interactions energy: -57.663 where: short stacking energy: -48.465 Base-Backbone interact. energy: 1.249 local terms energy: -123.298665 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -169.889692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.889692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.889692 (E_RNA) where: Base-Base interactions energy: -53.524 where: short stacking energy: -49.728 Base-Backbone interact. energy: -0.234 local terms energy: -116.131712 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -663.620874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.620874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.620874 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -203.081 Base-Backbone interact. energy: -1.091 local terms energy: -221.138033 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -594.735770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735770 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -207.245 Base-Backbone interact. energy: 2.150 local terms energy: -204.275922 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -581.233210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.233210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.233210 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.056 local terms energy: -209.424664 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -53.406 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: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -486.187657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.187657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.187657 (E_RNA) where: Base-Base interactions energy: -304.075 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.444 local terms energy: -181.668713 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -43.740 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -386.461667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.461667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.461667 (E_RNA) where: Base-Base interactions energy: -219.263 where: short stacking energy: -96.023 Base-Backbone interact. energy: -1.008 local terms energy: -166.190405 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -20.324 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: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -321.472544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.472544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.472544 (E_RNA) where: Base-Base interactions energy: -174.449 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.655 local terms energy: -146.368799 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -192.349363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.349363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.349363 (E_RNA) where: Base-Base interactions energy: -69.348 where: short stacking energy: -61.279 Base-Backbone interact. energy: -2.218 local terms energy: -120.783153 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: 3.639 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: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -199.911515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.911515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.911515 (E_RNA) where: Base-Base interactions energy: -76.244 where: short stacking energy: -58.141 Base-Backbone interact. energy: -0.586 local terms energy: -123.080988 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -181.714001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.714001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.714001 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -39.437 Base-Backbone interact. energy: 1.213 local terms energy: -119.881505 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: 3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -188.216478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.216478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.216478 (E_RNA) where: Base-Base interactions energy: -59.212 where: short stacking energy: -53.580 Base-Backbone interact. energy: -0.749 local terms energy: -128.255177 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -658.877767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.877767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.877767 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -214.414 Base-Backbone interact. energy: -0.103 local terms energy: -228.571455 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -70.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -602.145595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145595 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -180.252 Base-Backbone interact. energy: -0.173 local terms energy: -207.340011 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -612.368433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.368433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.368433 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.635 local terms energy: -189.129576 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.551 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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -428.445341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.445341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.445341 (E_RNA) where: Base-Base interactions energy: -256.016 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.491 local terms energy: -171.938320 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -395.477410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.477410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.477410 (E_RNA) where: Base-Base interactions energy: -231.563 where: short stacking energy: -124.595 Base-Backbone interact. energy: 3.202 local terms energy: -167.116871 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -317.408576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.408576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.408576 (E_RNA) where: Base-Base interactions energy: -152.158 where: short stacking energy: -83.506 Base-Backbone interact. energy: -0.722 local terms energy: -164.528029 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -205.045993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.045993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.045993 (E_RNA) where: Base-Base interactions energy: -78.314 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.847 local terms energy: -125.884588 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -214.641714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.641714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.641714 (E_RNA) where: Base-Base interactions energy: -82.627 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.029 local terms energy: -131.985449 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -5.607 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: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -196.235717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.235717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.235717 (E_RNA) where: Base-Base interactions energy: -68.541 where: short stacking energy: -63.556 Base-Backbone interact. energy: 0.725 local terms energy: -128.419515 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -158.031362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.031362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.031362 (E_RNA) where: Base-Base interactions energy: -59.529 where: short stacking energy: -50.843 Base-Backbone interact. energy: -0.652 local terms energy: -97.849957 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -3.249 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -658.517253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.517253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.517253 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -209.238 Base-Backbone interact. energy: 0.336 local terms energy: -217.988719 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -618.158924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.158924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.158924 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -181.462 Base-Backbone interact. energy: 0.743 local terms energy: -212.154584 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -574.994949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.994949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994949 (E_RNA) where: Base-Base interactions energy: -360.669 where: short stacking energy: -170.571 Base-Backbone interact. energy: 2.516 local terms energy: -216.841417 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -437.366689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.366689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.366689 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.422 local terms energy: -190.379813 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -28.412 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -422.526983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.526983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.526983 (E_RNA) where: Base-Base interactions energy: -246.748 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.975 local terms energy: -174.803382 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -339.623234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.623234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.623234 (E_RNA) where: Base-Base interactions energy: -195.295 where: short stacking energy: -103.598 Base-Backbone interact. energy: 3.208 local terms energy: -147.536412 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -205.762259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.762259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.762259 (E_RNA) where: Base-Base interactions energy: -74.588 where: short stacking energy: -43.754 Base-Backbone interact. energy: -2.068 local terms energy: -129.106102 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: 4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -194.808328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.808328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.808328 (E_RNA) where: Base-Base interactions energy: -59.153 where: short stacking energy: -50.872 Base-Backbone interact. energy: -0.564 local terms energy: -135.090663 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -189.728220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.728220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.728220 (E_RNA) where: Base-Base interactions energy: -61.735 where: short stacking energy: -45.808 Base-Backbone interact. energy: 0.926 local terms energy: -128.919532 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: 5.203 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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -186.293250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.293250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.293250 (E_RNA) where: Base-Base interactions energy: -60.162 where: short stacking energy: -52.132 Base-Backbone interact. energy: -0.559 local terms energy: -125.571969 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: 0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -644.434776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.434776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.434776 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -201.962 Base-Backbone interact. energy: -0.155 local terms energy: -217.982220 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -614.092352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.092352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092352 (E_RNA) where: Base-Base interactions energy: -395.049 where: short stacking energy: -188.892 Base-Backbone interact. energy: 0.005 local terms energy: -219.047958 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -543.228118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.228118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.228118 (E_RNA) where: Base-Base interactions energy: -344.855 where: short stacking energy: -174.706 Base-Backbone interact. energy: -0.115 local terms energy: -198.258690 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -62.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -454.861184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.861184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.861184 (E_RNA) where: Base-Base interactions energy: -271.365 where: short stacking energy: -157.775 Base-Backbone interact. energy: 1.229 local terms energy: -184.724727 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -39.511 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -435.598612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.598612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.598612 (E_RNA) where: Base-Base interactions energy: -246.920 where: short stacking energy: -126.720 Base-Backbone interact. energy: -0.864 local terms energy: -187.814694 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -335.301273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.301273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.301273 (E_RNA) where: Base-Base interactions energy: -175.129 where: short stacking energy: -92.698 Base-Backbone interact. energy: 0.009 local terms energy: -160.181153 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -207.723083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.723083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.723083 (E_RNA) where: Base-Base interactions energy: -82.054 where: short stacking energy: -55.092 Base-Backbone interact. energy: -0.692 local terms energy: -124.977154 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: 3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -189.122373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.122373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.122373 (E_RNA) where: Base-Base interactions energy: -59.229 where: short stacking energy: -52.960 Base-Backbone interact. energy: -1.063 local terms energy: -128.831166 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.134 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: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -201.519852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.519852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.519852 (E_RNA) where: Base-Base interactions energy: -85.354 where: short stacking energy: -39.544 Base-Backbone interact. energy: -0.296 local terms energy: -115.869883 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: 11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -170.917863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.917863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.917863 (E_RNA) where: Base-Base interactions energy: -66.184 where: short stacking energy: -53.466 Base-Backbone interact. energy: 0.555 local terms energy: -105.289403 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -643.896375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.896375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.896375 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -200.568 Base-Backbone interact. energy: -0.455 local terms energy: -218.515950 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -64.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -587.624596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.624596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624596 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -186.624 Base-Backbone interact. energy: 0.643 local terms energy: -188.907192 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -556.271265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.271265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.271265 (E_RNA) where: Base-Base interactions energy: -357.410 where: short stacking energy: -162.198 Base-Backbone interact. energy: 0.237 local terms energy: -199.098486 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -28.846 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -412.213829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.213829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.213829 (E_RNA) where: Base-Base interactions energy: -250.967 where: short stacking energy: -129.038 Base-Backbone interact. energy: 0.132 local terms energy: -161.379352 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -440.514828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.514828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.514828 (E_RNA) where: Base-Base interactions energy: -263.464 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.193 local terms energy: -176.857568 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -314.126572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.126572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.126572 (E_RNA) where: Base-Base interactions energy: -177.318 where: short stacking energy: -75.434 Base-Backbone interact. energy: -1.566 local terms energy: -135.241926 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -17.997 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: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -235.065257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.065257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.065257 (E_RNA) where: Base-Base interactions energy: -83.816 where: short stacking energy: -62.380 Base-Backbone interact. energy: 0.257 local terms energy: -151.506243 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -196.557982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.557982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.557982 (E_RNA) where: Base-Base interactions energy: -65.272 where: short stacking energy: -53.950 Base-Backbone interact. energy: -1.478 local terms energy: -129.808157 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -194.487563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.487563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.487563 (E_RNA) where: Base-Base interactions energy: -76.881 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.392 local terms energy: -117.215120 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -167.682979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.682979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.682979 (E_RNA) where: Base-Base interactions energy: -40.393 where: short stacking energy: -32.448 Base-Backbone interact. energy: -1.495 local terms energy: -125.795584 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: 2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -624.161575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.161575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.161575 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -195.251 Base-Backbone interact. energy: -0.072 local terms energy: -216.562254 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -59.780 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: 492 Temperature: 0.950000 Total energy: -606.604793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.604793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604793 (E_RNA) where: Base-Base interactions energy: -398.601 where: short stacking energy: -178.553 Base-Backbone interact. energy: -0.555 local terms energy: -207.448499 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -574.463266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.463266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.463266 (E_RNA) where: Base-Base interactions energy: -373.058 where: short stacking energy: -174.797 Base-Backbone interact. energy: 2.506 local terms energy: -203.912112 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -52.193 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: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -438.616358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.616358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.616358 (E_RNA) where: Base-Base interactions energy: -260.148 where: short stacking energy: -127.014 Base-Backbone interact. energy: -0.646 local terms energy: -177.822437 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -433.546368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.546368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.546368 (E_RNA) where: Base-Base interactions energy: -252.384 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.219 local terms energy: -180.944024 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -37.596 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: 492 Temperature: 1.150000 Total energy: -341.500393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.500393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.500393 (E_RNA) where: Base-Base interactions energy: -183.746 where: short stacking energy: -111.182 Base-Backbone interact. energy: 6.356 local terms energy: -164.109820 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -223.153547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.153547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.153547 (E_RNA) where: Base-Base interactions energy: -90.242 where: short stacking energy: -53.921 Base-Backbone interact. energy: 1.226 local terms energy: -134.137135 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -195.162074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.162074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.162074 (E_RNA) where: Base-Base interactions energy: -77.183 where: short stacking energy: -60.089 Base-Backbone interact. energy: 0.448 local terms energy: -118.427148 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -189.805041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.805041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.805041 (E_RNA) where: Base-Base interactions energy: -65.093 where: short stacking energy: -50.709 Base-Backbone interact. energy: -1.046 local terms energy: -123.666346 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: 5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -163.101889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.101889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.101889 (E_RNA) where: Base-Base interactions energy: -53.145 where: short stacking energy: -40.897 Base-Backbone interact. energy: -0.215 local terms energy: -109.742649 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -623.788335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.788335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.788335 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -191.946 Base-Backbone interact. energy: -0.138 local terms energy: -217.021033 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -618.479622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.479622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.479622 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -174.073 Base-Backbone interact. energy: 3.174 local terms energy: -225.167233 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -572.582152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582152 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.131 local terms energy: -192.792424 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -435.517473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.517473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.517473 (E_RNA) where: Base-Base interactions energy: -244.534 where: short stacking energy: -133.382 Base-Backbone interact. energy: -0.354 local terms energy: -190.629502 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -35.079 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -423.342562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.342562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.342562 (E_RNA) where: Base-Base interactions energy: -244.898 where: short stacking energy: -119.541 Base-Backbone interact. energy: -0.460 local terms energy: -177.984567 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -31.084 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: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -342.193939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.193939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.193939 (E_RNA) where: Base-Base interactions energy: -163.429 where: short stacking energy: -101.874 Base-Backbone interact. energy: 0.588 local terms energy: -179.353015 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -200.919018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.919018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.919018 (E_RNA) where: Base-Base interactions energy: -80.697 where: short stacking energy: -48.852 Base-Backbone interact. energy: -0.624 local terms energy: -119.598736 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: 5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -207.545930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.545930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.545930 (E_RNA) where: Base-Base interactions energy: -87.673 where: short stacking energy: -67.377 Base-Backbone interact. energy: 1.249 local terms energy: -121.121805 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -199.193783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.193783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.193783 (E_RNA) where: Base-Base interactions energy: -86.105 where: short stacking energy: -55.846 Base-Backbone interact. energy: -0.663 local terms energy: -112.425402 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -12.210 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: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -176.265711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.265711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.265711 (E_RNA) where: Base-Base interactions energy: -74.432 where: short stacking energy: -45.401 Base-Backbone interact. energy: 0.905 local terms energy: -102.738687 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -633.866226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.866226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.866226 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.379 local terms energy: -229.993899 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -605.349702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349702 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -187.573 Base-Backbone interact. energy: -0.023 local terms energy: -211.342767 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -63.001 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: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -584.704336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.704336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.704336 (E_RNA) where: Base-Base interactions energy: -371.039 where: short stacking energy: -180.554 Base-Backbone interact. energy: 0.297 local terms energy: -213.963043 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -396.167723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.167723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.167723 (E_RNA) where: Base-Base interactions energy: -225.370 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.317 local terms energy: -170.480933 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -399.820183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.820183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.820183 (E_RNA) where: Base-Base interactions energy: -222.201 where: short stacking energy: -97.304 Base-Backbone interact. energy: -0.314 local terms energy: -177.305052 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -331.588794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.588794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.588794 (E_RNA) where: Base-Base interactions energy: -184.388 where: short stacking energy: -91.862 Base-Backbone interact. energy: -1.238 local terms energy: -145.962851 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -222.695981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.695981 (E_RNA) where: Base-Base interactions energy: -89.612 where: short stacking energy: -64.650 Base-Backbone interact. energy: -1.321 local terms energy: -131.763761 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -14.759 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: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -211.230441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.230441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.230441 (E_RNA) where: Base-Base interactions energy: -70.474 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.243 local terms energy: -140.513832 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -181.029518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.029518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.029518 (E_RNA) where: Base-Base interactions energy: -58.039 where: short stacking energy: -48.217 Base-Backbone interact. energy: -1.510 local terms energy: -121.481139 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -177.971136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.971136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.971136 (E_RNA) where: Base-Base interactions energy: -49.605 where: short stacking energy: -43.761 Base-Backbone interact. energy: -0.629 local terms energy: -127.737130 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: 4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -637.764066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.764066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.764066 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -191.718 Base-Backbone interact. energy: -0.525 local terms energy: -226.946408 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -59.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -607.926236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.926236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.926236 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -190.695 Base-Backbone interact. energy: -0.252 local terms energy: -211.564133 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -59.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -587.402743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.402743 (E_RNA) where: Base-Base interactions energy: -370.031 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.055 local terms energy: -217.316607 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -66.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -447.543458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.543458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.543458 (E_RNA) where: Base-Base interactions energy: -263.015 where: short stacking energy: -107.684 Base-Backbone interact. energy: 0.479 local terms energy: -185.007569 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -38.248 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: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -408.200188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.200188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.200188 (E_RNA) where: Base-Base interactions energy: -238.490 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.276 local terms energy: -169.434090 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -236.440839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.440839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.440839 (E_RNA) where: Base-Base interactions energy: -93.430 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.496 local terms energy: -142.514984 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -325.729806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.729806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.729806 (E_RNA) where: Base-Base interactions energy: -178.260 where: short stacking energy: -69.016 Base-Backbone interact. energy: 0.542 local terms energy: -148.011781 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -194.971102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.971102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.971102 (E_RNA) where: Base-Base interactions energy: -58.005 where: short stacking energy: -54.739 Base-Backbone interact. energy: -0.360 local terms energy: -136.606515 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -190.736870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.736870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.736870 (E_RNA) where: Base-Base interactions energy: -66.526 where: short stacking energy: -43.658 Base-Backbone interact. energy: -0.422 local terms energy: -123.789031 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -180.270068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.270068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.270068 (E_RNA) where: Base-Base interactions energy: -89.917 where: short stacking energy: -45.648 Base-Backbone interact. energy: 4.246 local terms energy: -94.599752 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -643.838649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.838649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.838649 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -210.143 Base-Backbone interact. energy: -1.341 local terms energy: -213.771371 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -31.468 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: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -609.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.169500 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -190.680 Base-Backbone interact. energy: -0.062 local terms energy: -210.373573 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -584.901396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901396 (E_RNA) where: Base-Base interactions energy: -380.984 where: short stacking energy: -191.318 Base-Backbone interact. energy: -0.031 local terms energy: -203.886351 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -62.329 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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -508.037877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.037877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037877 (E_RNA) where: Base-Base interactions energy: -315.778 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.678 local terms energy: -191.581789 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -447.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.794177 (E_RNA) where: Base-Base interactions energy: -278.500 where: short stacking energy: -123.019 Base-Backbone interact. energy: 3.127 local terms energy: -172.421217 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -244.384967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.384967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.384967 (E_RNA) where: Base-Base interactions energy: -101.378 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.312 local terms energy: -142.695836 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -323.301963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.301963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.301963 (E_RNA) where: Base-Base interactions energy: -167.249 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.342 local terms energy: -155.711028 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -203.514301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.514301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.514301 (E_RNA) where: Base-Base interactions energy: -77.177 where: short stacking energy: -47.177 Base-Backbone interact. energy: -0.301 local terms energy: -126.036470 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -7.068 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: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -192.210564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.210564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.210564 (E_RNA) where: Base-Base interactions energy: -81.140 where: short stacking energy: -49.978 Base-Backbone interact. energy: -2.432 local terms energy: -108.638514 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: 2.417 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -181.235463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.235463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.235463 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.364 local terms energy: -133.333011 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -640.883219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.883219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.883219 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -205.161 Base-Backbone interact. energy: -0.228 local terms energy: -209.014326 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -599.654173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.654173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654173 (E_RNA) where: Base-Base interactions energy: -383.515 where: short stacking energy: -192.265 Base-Backbone interact. energy: -0.107 local terms energy: -216.032227 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -574.775862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775862 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.412 local terms energy: -199.857399 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -513.286364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.286364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.286364 (E_RNA) where: Base-Base interactions energy: -323.577 where: short stacking energy: -140.944 Base-Backbone interact. energy: -1.265 local terms energy: -188.444169 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -480.254226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.254226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.254226 (E_RNA) where: Base-Base interactions energy: -296.993 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.126 local terms energy: -183.135770 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -46.188 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: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -344.240816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.240816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.240816 (E_RNA) where: Base-Base interactions energy: -201.306 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.063 local terms energy: -142.871635 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -242.084434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.084434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.084434 (E_RNA) where: Base-Base interactions energy: -111.486 where: short stacking energy: -66.167 Base-Backbone interact. energy: -0.813 local terms energy: -129.785525 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -205.305942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.305942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.305942 (E_RNA) where: Base-Base interactions energy: -76.583 where: short stacking energy: -73.900 Base-Backbone interact. energy: 1.530 local terms energy: -130.252127 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -177.758842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.758842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.758842 (E_RNA) where: Base-Base interactions energy: -65.673 where: short stacking energy: -63.864 Base-Backbone interact. energy: -1.058 local terms energy: -111.027307 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: 2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -178.459107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.459107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.459107 (E_RNA) where: Base-Base interactions energy: -61.573 where: short stacking energy: -36.620 Base-Backbone interact. energy: -0.503 local terms energy: -116.382929 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: 5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -632.109746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.109746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.109746 (E_RNA) where: Base-Base interactions energy: -408.192 where: short stacking energy: -188.800 Base-Backbone interact. energy: -0.233 local terms energy: -223.684191 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -596.305373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.305373 (E_RNA) where: Base-Base interactions energy: -376.978 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.185 local terms energy: -219.142354 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -594.229559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229559 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.338 local terms energy: -206.267761 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -481.732708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.732708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.732708 (E_RNA) where: Base-Base interactions energy: -302.490 where: short stacking energy: -148.022 Base-Backbone interact. energy: -2.137 local terms energy: -177.105993 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -402.301201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.301201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.301201 (E_RNA) where: Base-Base interactions energy: -240.334 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.829 local terms energy: -161.137718 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -449.603121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.603121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.603121 (E_RNA) where: Base-Base interactions energy: -275.834 where: short stacking energy: -143.431 Base-Backbone interact. energy: -0.785 local terms energy: -172.984583 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -216.408989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.408989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.408989 (E_RNA) where: Base-Base interactions energy: -99.306 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.714 local terms energy: -116.388420 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -204.643972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.643972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.643972 (E_RNA) where: Base-Base interactions energy: -66.296 where: short stacking energy: -47.809 Base-Backbone interact. energy: -1.289 local terms energy: -137.059150 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -179.004931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.004931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.004931 (E_RNA) where: Base-Base interactions energy: -56.004 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.415 local terms energy: -122.585772 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: 4.947 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: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -175.159499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.159499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.159499 (E_RNA) where: Base-Base interactions energy: -58.910 where: short stacking energy: -38.898 Base-Backbone interact. energy: 0.141 local terms energy: -116.390912 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: 6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -637.095553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.095553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.095553 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -204.704 Base-Backbone interact. energy: -0.655 local terms energy: -208.224709 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -62.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -621.837984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.837984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.837984 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -189.142 Base-Backbone interact. energy: -1.259 local terms energy: -220.072783 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -62.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -567.788608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788608 (E_RNA) where: Base-Base interactions energy: -374.685 where: short stacking energy: -181.622 Base-Backbone interact. energy: -0.006 local terms energy: -193.097622 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -61.626 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -494.551017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.551017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.551017 (E_RNA) where: Base-Base interactions energy: -305.798 where: short stacking energy: -149.590 Base-Backbone interact. energy: -2.234 local terms energy: -186.518892 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -422.769502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.769502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.769502 (E_RNA) where: Base-Base interactions energy: -264.085 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.119 local terms energy: -158.565115 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -432.309948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.309948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.309948 (E_RNA) where: Base-Base interactions energy: -265.311 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.710 local terms energy: -166.289289 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -30.649 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -197.386512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.386512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.386512 (E_RNA) where: Base-Base interactions energy: -77.373 where: short stacking energy: -55.299 Base-Backbone interact. energy: -0.647 local terms energy: -119.367303 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -206.380068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.380068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.380068 (E_RNA) where: Base-Base interactions energy: -73.817 where: short stacking energy: -56.025 Base-Backbone interact. energy: -0.705 local terms energy: -131.858122 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -172.001752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.001752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.001752 (E_RNA) where: Base-Base interactions energy: -73.152 where: short stacking energy: -52.693 Base-Backbone interact. energy: -0.807 local terms energy: -98.042690 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: 8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -174.038697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.038697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.038697 (E_RNA) where: Base-Base interactions energy: -68.873 where: short stacking energy: -58.119 Base-Backbone interact. energy: 3.632 local terms energy: -108.797928 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: 1.992 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: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -646.988314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.988314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.988314 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -203.328 Base-Backbone interact. energy: -0.269 local terms energy: -217.917964 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -60.732 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: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -610.140740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.140740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.140740 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -192.876 Base-Backbone interact. energy: -0.221 local terms energy: -210.748034 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -554.237428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237428 (E_RNA) where: Base-Base interactions energy: -332.458 where: short stacking energy: -160.854 Base-Backbone interact. energy: 0.122 local terms energy: -221.901547 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -33.479 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: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -471.111548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.111548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.111548 (E_RNA) where: Base-Base interactions energy: -288.550 where: short stacking energy: -139.794 Base-Backbone interact. energy: -1.668 local terms energy: -180.893999 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -447.629490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.629490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.629490 (E_RNA) where: Base-Base interactions energy: -278.472 where: short stacking energy: -125.342 Base-Backbone interact. energy: -1.535 local terms energy: -167.622363 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -395.553728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.553728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.553728 (E_RNA) where: Base-Base interactions energy: -226.577 where: short stacking energy: -108.491 Base-Backbone interact. energy: -0.725 local terms energy: -168.251710 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -210.475893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.475893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.475893 (E_RNA) where: Base-Base interactions energy: -79.440 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.633 local terms energy: -130.403393 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.683 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: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -247.333788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.333788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.333788 (E_RNA) where: Base-Base interactions energy: -122.520 where: short stacking energy: -78.961 Base-Backbone interact. energy: -1.260 local terms energy: -123.553175 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -201.114354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.114354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.114354 (E_RNA) where: Base-Base interactions energy: -67.142 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.700 local terms energy: -133.272390 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -172.130024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.130024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.130024 (E_RNA) where: Base-Base interactions energy: -53.817 where: short stacking energy: -53.817 Base-Backbone interact. energy: -0.228 local terms energy: -118.084934 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -637.780502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.780502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.780502 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -187.702 Base-Backbone interact. energy: -0.829 local terms energy: -220.351490 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -64.880 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: 501 Temperature: 0.950000 Total energy: -608.932432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.932432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.932432 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -186.280 Base-Backbone interact. energy: -0.664 local terms energy: -216.662078 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -66.063 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: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -582.466266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.466266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.466266 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -186.694 Base-Backbone interact. energy: -0.151 local terms energy: -202.843721 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -474.948939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.948939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948939 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -123.676 Base-Backbone interact. energy: 1.003 local terms energy: -164.573018 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -434.199660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.199660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.199660 (E_RNA) where: Base-Base interactions energy: -269.064 where: short stacking energy: -130.993 Base-Backbone interact. energy: -1.271 local terms energy: -163.865455 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -33.846 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: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -425.072578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.072578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.072578 (E_RNA) where: Base-Base interactions energy: -269.933 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.694 local terms energy: -154.444967 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -201.852189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.852189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.852189 (E_RNA) where: Base-Base interactions energy: -73.451 where: short stacking energy: -48.164 Base-Backbone interact. energy: -0.511 local terms energy: -127.889627 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -201.432214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.432214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.432214 (E_RNA) where: Base-Base interactions energy: -98.818 where: short stacking energy: -70.347 Base-Backbone interact. energy: 5.826 local terms energy: -108.440239 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -175.411450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.411450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.411450 (E_RNA) where: Base-Base interactions energy: -61.687 where: short stacking energy: -58.023 Base-Backbone interact. energy: -0.199 local terms energy: -113.525397 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: 0.174 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: 501 Temperature: 1.350000 Total energy: -191.519689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.519689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.519689 (E_RNA) where: Base-Base interactions energy: -83.055 where: short stacking energy: -47.597 Base-Backbone interact. energy: 0.084 local terms energy: -108.548284 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 34236129 moves confirmed later: 37194500 all moves confirmed: 71430629 percent of confirmed moves: 8.928829 current total energy: -580.258624 recalc. total energy: -580.258624 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 56287517 moves confirmed later: 66170140 all moves confirmed: 122457657 percent of confirmed moves: 15.307207 current total energy: -554.092585 recalc. total energy: -554.092585 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 35014702 moves confirmed later: 38004169 all moves confirmed: 73018871 percent of confirmed moves: 9.127359 current total energy: -525.215824 recalc. total energy: -525.215824 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 47706015 moves confirmed later: 54670562 all moves confirmed: 102376577 percent of confirmed moves: 12.797072 current total energy: -439.360907 recalc. total energy: -439.360907 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 70444171 moves confirmed later: 84719790 all moves confirmed: 155163961 percent of confirmed moves: 19.395495 current total energy: -398.816756 recalc. total energy: -398.816756 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 46584487 moves confirmed later: 53329183 all moves confirmed: 99913670 percent of confirmed moves: 12.489209 current total energy: -326.395742 recalc. total energy: -326.395742 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 76448392 moves confirmed later: 92649110 all moves confirmed: 169097502 percent of confirmed moves: 21.137188 current total energy: -111.669177 recalc. total energy: -111.669177 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 75909371 moves confirmed later: 91923785 all moves confirmed: 167833156 percent of confirmed moves: 20.979145 current total energy: -97.669021 recalc. total energy: -97.669021 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 74719680 moves confirmed later: 90351504 all moves confirmed: 165071184 percent of confirmed moves: 20.633898 current total energy: -122.464874 recalc. total energy: -122.464874 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 61102077 moves confirmed later: 72500593 all moves confirmed: 133602670 percent of confirmed moves: 16.700334 current total energy: -82.742594 recalc. total energy: -82.742594 out arg RESULTS//1/master-e732fc96_01 Time of doing 8000000 iterations: 5698.506 seconds