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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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/ZL2-ac16f77b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ZL2-ac16f77b/inputs/seq.fa: 1 curr_seq: _GCAGUUGAUCCUUUGGAUACCCUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGUUGAUCCUUUGGAUACCCUGGU 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 26 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: 135 n_atoms_counter: 135 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 26.000000 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: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -100.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.030311 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -96.644301 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -6.301 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -157.969145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.969145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.969145 (E_RNA) where: Base-Base interactions energy: -78.070 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.214 local terms energy: -79.684991 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -130.618157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.618157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.618157 (E_RNA) where: Base-Base interactions energy: -65.361 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.156 local terms energy: -65.100604 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -6.897 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -177.925992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.925992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.925992 (E_RNA) where: Base-Base interactions energy: -95.665 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.296 local terms energy: -81.964543 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -122.917952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.917952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.917952 (E_RNA) where: Base-Base interactions energy: -49.174 where: short stacking energy: -47.564 Base-Backbone interact. energy: -0.429 local terms energy: -73.314831 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -139.200655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.200655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.200655 (E_RNA) where: Base-Base interactions energy: -71.801 where: short stacking energy: -43.209 Base-Backbone interact. energy: -0.635 local terms energy: -66.764385 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -125.632114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.632114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.632114 (E_RNA) where: Base-Base interactions energy: -51.770 where: short stacking energy: -49.662 Base-Backbone interact. energy: -0.137 local terms energy: -73.725533 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -15.155 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -115.459913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.459913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.459913 (E_RNA) where: Base-Base interactions energy: -56.683 where: short stacking energy: -37.024 Base-Backbone interact. energy: -0.129 local terms energy: -58.647625 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -9.405 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -103.935582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.935582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.935582 (E_RNA) where: Base-Base interactions energy: -48.713 where: short stacking energy: -24.817 Base-Backbone interact. energy: 0.738 local terms energy: -55.960566 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -0.631 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -116.940223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.940223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.940223 (E_RNA) where: Base-Base interactions energy: -52.247 where: short stacking energy: -27.348 Base-Backbone interact. energy: -0.210 local terms energy: -64.483670 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -7.530 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -99.341623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.341623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.341623 (E_RNA) where: Base-Base interactions energy: -3.386 where: short stacking energy: -3.386 Base-Backbone interact. energy: -0.000 local terms energy: -95.955611 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -180.786930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.786930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.786930 (E_RNA) where: Base-Base interactions energy: -97.317 where: short stacking energy: -61.457 Base-Backbone interact. energy: -0.166 local terms energy: -83.303984 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -229.139138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.139138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.139138 (E_RNA) where: Base-Base interactions energy: -144.807 where: short stacking energy: -72.866 Base-Backbone interact. energy: 1.107 local terms energy: -85.439471 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -21.432 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -205.783562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.783562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.783562 (E_RNA) where: Base-Base interactions energy: -128.210 where: short stacking energy: -67.605 Base-Backbone interact. energy: -0.100 local terms energy: -77.473057 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -17.996 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -148.541953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.541953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.541953 (E_RNA) where: Base-Base interactions energy: -76.441 where: short stacking energy: -45.996 Base-Backbone interact. energy: -0.382 local terms energy: -71.719309 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -10.520 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -139.985749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.985749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.985749 (E_RNA) where: Base-Base interactions energy: -65.597 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.105 local terms energy: -74.284390 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -7.782 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -174.213154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.213154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.213154 (E_RNA) where: Base-Base interactions energy: -95.748 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.045 local terms energy: -78.420200 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -149.695188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.695188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.695188 (E_RNA) where: Base-Base interactions energy: -87.387 where: short stacking energy: -48.040 Base-Backbone interact. energy: -0.132 local terms energy: -62.176039 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -7.773 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -110.816250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.816250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.816250 (E_RNA) where: Base-Base interactions energy: -44.564 where: short stacking energy: -32.121 Base-Backbone interact. energy: -0.250 local terms energy: -66.001480 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -1.436 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: 3 Temperature: 1.300000 Total energy: -103.596489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.596489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.596489 (E_RNA) where: Base-Base interactions energy: -43.799 where: short stacking energy: -28.993 Base-Backbone interact. energy: 0.796 local terms energy: -60.592989 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -10.586 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -85.923565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.923565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.923565 (E_RNA) where: Base-Base interactions energy: -30.852 where: short stacking energy: -22.258 Base-Backbone interact. energy: -0.240 local terms energy: -54.831247 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: 2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -237.600219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.600219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.600219 (E_RNA) where: Base-Base interactions energy: -141.774 where: short stacking energy: -73.797 Base-Backbone interact. energy: 0.150 local terms energy: -95.975670 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -187.369300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.369300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.369300 (E_RNA) where: Base-Base interactions energy: -122.563 where: short stacking energy: -43.521 Base-Backbone interact. energy: -0.595 local terms energy: -64.211246 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -199.398601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.398601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.398601 (E_RNA) where: Base-Base interactions energy: -123.937 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.014 local terms energy: -75.447820 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -188.155467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.155467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.155467 (E_RNA) where: Base-Base interactions energy: -116.470 where: short stacking energy: -53.699 Base-Backbone interact. energy: -0.220 local terms energy: -71.464655 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -184.541068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.541068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.541068 (E_RNA) where: Base-Base interactions energy: -105.847 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.184 local terms energy: -78.509733 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -126.499971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.499971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.499971 (E_RNA) where: Base-Base interactions energy: -60.548 where: short stacking energy: -37.157 Base-Backbone interact. energy: 1.485 local terms energy: -67.436717 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -123.984398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.984398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.984398 (E_RNA) where: Base-Base interactions energy: -54.000 where: short stacking energy: -37.485 Base-Backbone interact. energy: -0.254 local terms energy: -69.730228 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -10.540 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -91.142344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.142344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.142344 (E_RNA) where: Base-Base interactions energy: -35.870 where: short stacking energy: -31.428 Base-Backbone interact. energy: -0.166 local terms energy: -55.106602 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: 1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -97.610337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.610337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.610337 (E_RNA) where: Base-Base interactions energy: -37.374 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.169 local terms energy: -60.067209 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: 0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -82.638294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.638294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.638294 (E_RNA) where: Base-Base interactions energy: -28.831 where: short stacking energy: -17.804 Base-Backbone interact. energy: -0.202 local terms energy: -53.605459 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -8.245 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -232.443231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.443231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.443231 (E_RNA) where: Base-Base interactions energy: -142.012 where: short stacking energy: -67.556 Base-Backbone interact. energy: -0.004 local terms energy: -90.427323 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -16.144 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -229.877884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.877884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.877884 (E_RNA) where: Base-Base interactions energy: -156.181 where: short stacking energy: -61.280 Base-Backbone interact. energy: -0.604 local terms energy: -73.092615 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -11.819 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -174.326958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.326958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.326958 (E_RNA) where: Base-Base interactions energy: -101.196 where: short stacking energy: -48.841 Base-Backbone interact. energy: -1.806 local terms energy: -71.324971 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -8.160 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -197.780999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.780999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.780999 (E_RNA) where: Base-Base interactions energy: -129.234 where: short stacking energy: -53.652 Base-Backbone interact. energy: -0.070 local terms energy: -68.476999 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -12.657 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: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -216.169858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.169858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.169858 (E_RNA) where: Base-Base interactions energy: -144.547 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.195 local terms energy: -71.427700 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -13.943 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -128.115508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.115508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.115508 (E_RNA) where: Base-Base interactions energy: -57.665 where: short stacking energy: -47.586 Base-Backbone interact. energy: -0.553 local terms energy: -69.896897 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -13.100 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -109.504507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.504507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.504507 (E_RNA) where: Base-Base interactions energy: -45.259 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.124 local terms energy: -64.122134 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -114.474480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.474480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.474480 (E_RNA) where: Base-Base interactions energy: -45.664 where: short stacking energy: -35.302 Base-Backbone interact. energy: -0.042 local terms energy: -68.769229 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -91.687420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.687420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.687420 (E_RNA) where: Base-Base interactions energy: -37.335 where: short stacking energy: -37.069 Base-Backbone interact. energy: -0.250 local terms energy: -54.103102 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -98.141113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.141113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.141113 (E_RNA) where: Base-Base interactions energy: -41.976 where: short stacking energy: -34.537 Base-Backbone interact. energy: 1.615 local terms energy: -57.779909 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -241.853642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.853642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.853642 (E_RNA) where: Base-Base interactions energy: -168.974 where: short stacking energy: -57.596 Base-Backbone interact. energy: -1.170 local terms energy: -71.709629 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -228.226682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.226682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.226682 (E_RNA) where: Base-Base interactions energy: -134.280 where: short stacking energy: -79.132 Base-Backbone interact. energy: -0.712 local terms energy: -93.234077 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -219.163407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.163407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.163407 (E_RNA) where: Base-Base interactions energy: -147.331 where: short stacking energy: -61.869 Base-Backbone interact. energy: -0.075 local terms energy: -71.757401 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -192.686239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.686239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.686239 (E_RNA) where: Base-Base interactions energy: -110.136 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.143 local terms energy: -82.407683 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -16.769 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -208.419175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.419175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.419175 (E_RNA) where: Base-Base interactions energy: -132.966 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.190 local terms energy: -75.263136 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -9.533 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: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -150.867749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.867749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.867749 (E_RNA) where: Base-Base interactions energy: -84.166 where: short stacking energy: -49.099 Base-Backbone interact. energy: -0.023 local terms energy: -66.678216 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -10.590 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -99.762928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.762928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.762928 (E_RNA) where: Base-Base interactions energy: -31.031 where: short stacking energy: -31.880 Base-Backbone interact. energy: 0.038 local terms energy: -68.769637 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -7.889 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -110.460732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.460732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.460732 (E_RNA) where: Base-Base interactions energy: -49.258 where: short stacking energy: -20.482 Base-Backbone interact. energy: -0.087 local terms energy: -61.116392 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -2.774 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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -104.546953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.546953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.546953 (E_RNA) where: Base-Base interactions energy: -56.675 where: short stacking energy: -40.693 Base-Backbone interact. energy: 5.870 local terms energy: -53.741172 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -3.692 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -81.498645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.498645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.498645 (E_RNA) where: Base-Base interactions energy: -30.844 where: short stacking energy: -29.050 Base-Backbone interact. energy: -0.087 local terms energy: -50.567332 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -2.404 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -242.945745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.945745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.945745 (E_RNA) where: Base-Base interactions energy: -161.027 where: short stacking energy: -66.326 Base-Backbone interact. energy: -0.479 local terms energy: -81.439656 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -15.265 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -236.117106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.117106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.117106 (E_RNA) where: Base-Base interactions energy: -154.106 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.193 local terms energy: -81.818014 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -16.094 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -196.157187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.157187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.157187 (E_RNA) where: Base-Base interactions energy: -107.361 where: short stacking energy: -72.936 Base-Backbone interact. energy: -2.000 local terms energy: -86.796809 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -199.110177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.110177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.110177 (E_RNA) where: Base-Base interactions energy: -114.506 where: short stacking energy: -58.828 Base-Backbone interact. energy: -0.105 local terms energy: -84.499064 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -18.433 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: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.676444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.676444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.676444 (E_RNA) where: Base-Base interactions energy: -113.699 where: short stacking energy: -45.969 Base-Backbone interact. energy: -1.279 local terms energy: -80.699249 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -11.349 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -149.037759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.037759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.037759 (E_RNA) where: Base-Base interactions energy: -82.580 where: short stacking energy: -42.737 Base-Backbone interact. energy: -1.398 local terms energy: -65.060299 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -9.732 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: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -123.566742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.566742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.566742 (E_RNA) where: Base-Base interactions energy: -57.047 where: short stacking energy: -35.717 Base-Backbone interact. energy: -1.158 local terms energy: -65.361870 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -97.040031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.040031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.040031 (E_RNA) where: Base-Base interactions energy: -41.138 where: short stacking energy: -31.264 Base-Backbone interact. energy: -0.293 local terms energy: -55.608544 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -88.740110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.740110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.740110 (E_RNA) where: Base-Base interactions energy: -39.049 where: short stacking energy: -21.424 Base-Backbone interact. energy: -0.446 local terms energy: -49.245365 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -85.031429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.031429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.031429 (E_RNA) where: Base-Base interactions energy: -36.767 where: short stacking energy: -35.907 Base-Backbone interact. energy: -0.164 local terms energy: -48.100194 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: 3.688 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -246.024169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.024169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.024169 (E_RNA) where: Base-Base interactions energy: -172.703 where: short stacking energy: -68.815 Base-Backbone interact. energy: -0.436 local terms energy: -72.885293 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -230.957450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.957450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.957450 (E_RNA) where: Base-Base interactions energy: -146.697 where: short stacking energy: -65.532 Base-Backbone interact. energy: -2.595 local terms energy: -81.666063 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -229.419935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.419935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.419935 (E_RNA) where: Base-Base interactions energy: -148.724 where: short stacking energy: -73.584 Base-Backbone interact. energy: -0.011 local terms energy: -80.684860 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -183.022357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.022357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.022357 (E_RNA) where: Base-Base interactions energy: -105.853 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.108 local terms energy: -77.062079 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -191.420636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.420636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.420636 (E_RNA) where: Base-Base interactions energy: -114.868 where: short stacking energy: -48.934 Base-Backbone interact. energy: -0.777 local terms energy: -75.775437 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -9.572 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: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -155.310825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.310825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.310825 (E_RNA) where: Base-Base interactions energy: -90.491 where: short stacking energy: -45.469 Base-Backbone interact. energy: -1.964 local terms energy: -62.855738 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -119.178458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.178458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.178458 (E_RNA) where: Base-Base interactions energy: -53.817 where: short stacking energy: -35.992 Base-Backbone interact. energy: -0.204 local terms energy: -65.157249 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -143.414961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.414961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.414961 (E_RNA) where: Base-Base interactions energy: -77.205 where: short stacking energy: -50.654 Base-Backbone interact. energy: -0.055 local terms energy: -66.154871 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.429 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -94.528270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.528270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.528270 (E_RNA) where: Base-Base interactions energy: -41.208 where: short stacking energy: -33.064 Base-Backbone interact. energy: -0.925 local terms energy: -52.394887 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -101.254959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.254959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.254959 (E_RNA) where: Base-Base interactions energy: -31.564 where: short stacking energy: -31.160 Base-Backbone interact. energy: -0.232 local terms energy: -69.458664 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -241.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.996206 (E_RNA) where: Base-Base interactions energy: -165.541 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.098 local terms energy: -76.357180 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -237.597563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.597563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.597563 (E_RNA) where: Base-Base interactions energy: -160.357 where: short stacking energy: -49.892 Base-Backbone interact. energy: -0.531 local terms energy: -76.709127 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -244.706069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.706069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.706069 (E_RNA) where: Base-Base interactions energy: -161.323 where: short stacking energy: -79.022 Base-Backbone interact. energy: -0.516 local terms energy: -82.866588 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -202.626958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.626958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.626958 (E_RNA) where: Base-Base interactions energy: -127.418 where: short stacking energy: -54.681 Base-Backbone interact. energy: -0.593 local terms energy: -74.616033 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -187.103731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.103731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.103731 (E_RNA) where: Base-Base interactions energy: -113.466 where: short stacking energy: -49.394 Base-Backbone interact. energy: 0.118 local terms energy: -73.755167 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -150.686034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.686034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.686034 (E_RNA) where: Base-Base interactions energy: -90.233 where: short stacking energy: -47.815 Base-Backbone interact. energy: -0.187 local terms energy: -60.265912 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -111.694147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.694147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.694147 (E_RNA) where: Base-Base interactions energy: -67.737 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.161 local terms energy: -43.795687 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: 2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -109.077037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.077037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.077037 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.010 local terms energy: -66.470750 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -101.029791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.029791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.029791 (E_RNA) where: Base-Base interactions energy: -43.225 where: short stacking energy: -29.522 Base-Backbone interact. energy: 0.037 local terms energy: -57.841486 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -83.852836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.852836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.852836 (E_RNA) where: Base-Base interactions energy: -24.811 where: short stacking energy: -21.494 Base-Backbone interact. energy: -0.297 local terms energy: -58.744166 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -243.381080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.381080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.381080 (E_RNA) where: Base-Base interactions energy: -171.354 where: short stacking energy: -62.136 Base-Backbone interact. energy: 0.410 local terms energy: -72.437760 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -2.996 tors. eta vs tors. theta energy: -13.412 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -243.489040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.489040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.489040 (E_RNA) where: Base-Base interactions energy: -163.118 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.146 local terms energy: -80.225638 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -15.970 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -243.048659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.048659 (E_RNA) where: Base-Base interactions energy: -157.011 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.030 local terms energy: -86.007834 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -199.351761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.351761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.351761 (E_RNA) where: Base-Base interactions energy: -127.116 where: short stacking energy: -47.550 Base-Backbone interact. energy: -0.348 local terms energy: -71.887912 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -139.014632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.014632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.014632 (E_RNA) where: Base-Base interactions energy: -66.487 where: short stacking energy: -37.401 Base-Backbone interact. energy: -0.667 local terms energy: -71.860525 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -8.559 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -165.797867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.797867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.797867 (E_RNA) where: Base-Base interactions energy: -102.398 where: short stacking energy: -43.575 Base-Backbone interact. energy: -0.498 local terms energy: -62.902281 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -7.025 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: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -105.111804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.111804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.111804 (E_RNA) where: Base-Base interactions energy: -40.390 where: short stacking energy: -34.064 Base-Backbone interact. energy: -0.493 local terms energy: -64.229012 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -156.374164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.374164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.374164 (E_RNA) where: Base-Base interactions energy: -100.180 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.318 local terms energy: -55.876305 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -93.105128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.105128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.105128 (E_RNA) where: Base-Base interactions energy: -34.760 where: short stacking energy: -34.760 Base-Backbone interact. energy: -0.013 local terms energy: -58.332140 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -13.503 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -104.401319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.401319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.401319 (E_RNA) where: Base-Base interactions energy: -40.125 where: short stacking energy: -37.275 Base-Backbone interact. energy: -0.188 local terms energy: -64.087449 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -248.228147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.228147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.228147 (E_RNA) where: Base-Base interactions energy: -162.687 where: short stacking energy: -58.774 Base-Backbone interact. energy: -2.120 local terms energy: -83.420724 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -15.092 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -244.067762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.067762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.067762 (E_RNA) where: Base-Base interactions energy: -163.002 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.076 local terms energy: -80.990071 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -236.415810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.415810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.415810 (E_RNA) where: Base-Base interactions energy: -143.883 where: short stacking energy: -63.115 Base-Backbone interact. energy: -2.764 local terms energy: -89.769187 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -192.762419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.762419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.762419 (E_RNA) where: Base-Base interactions energy: -118.096 where: short stacking energy: -51.055 Base-Backbone interact. energy: 0.380 local terms energy: -75.046194 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -152.965253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.965253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.965253 (E_RNA) where: Base-Base interactions energy: -92.052 where: short stacking energy: -41.043 Base-Backbone interact. energy: -0.218 local terms energy: -60.695554 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -152.072073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.072073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.072073 (E_RNA) where: Base-Base interactions energy: -88.437 where: short stacking energy: -36.061 Base-Backbone interact. energy: 1.875 local terms energy: -65.509943 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -103.735581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.735581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.735581 (E_RNA) where: Base-Base interactions energy: -37.177 where: short stacking energy: -33.250 Base-Backbone interact. energy: 0.228 local terms energy: -66.786639 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -158.196255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.196255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.196255 (E_RNA) where: Base-Base interactions energy: -106.279 where: short stacking energy: -57.133 Base-Backbone interact. energy: -0.359 local terms energy: -51.557541 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -2.150 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -111.537257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.537257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.537257 (E_RNA) where: Base-Base interactions energy: -51.686 where: short stacking energy: -33.678 Base-Backbone interact. energy: -2.119 local terms energy: -57.732550 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -9.931 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -107.808690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.808690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.808690 (E_RNA) where: Base-Base interactions energy: -54.414 where: short stacking energy: -26.226 Base-Backbone interact. energy: -0.588 local terms energy: -52.806585 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -257.082751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.082751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.082751 (E_RNA) where: Base-Base interactions energy: -167.007 where: short stacking energy: -82.946 Base-Backbone interact. energy: -0.474 local terms energy: -89.601310 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -26.169 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -240.718278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.718278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.718278 (E_RNA) where: Base-Base interactions energy: -157.209 where: short stacking energy: -68.546 Base-Backbone interact. energy: -1.011 local terms energy: -82.497892 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -16.695 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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -221.879964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.879964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.879964 (E_RNA) where: Base-Base interactions energy: -140.238 where: short stacking energy: -64.931 Base-Backbone interact. energy: -0.078 local terms energy: -81.563762 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -226.409386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.409386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.409386 (E_RNA) where: Base-Base interactions energy: -140.936 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.464 local terms energy: -85.008788 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -128.711311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.711311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.711311 (E_RNA) where: Base-Base interactions energy: -56.449 where: short stacking energy: -53.599 Base-Backbone interact. energy: 2.214 local terms energy: -74.476972 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -134.532798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.532798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.532798 (E_RNA) where: Base-Base interactions energy: -73.891 where: short stacking energy: -46.525 Base-Backbone interact. energy: -0.791 local terms energy: -59.851203 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -141.175132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.175132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.175132 (E_RNA) where: Base-Base interactions energy: -72.418 where: short stacking energy: -48.279 Base-Backbone interact. energy: -0.976 local terms energy: -67.781065 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -7.811 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -119.699332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.699332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.699332 (E_RNA) where: Base-Base interactions energy: -51.414 where: short stacking energy: -33.078 Base-Backbone interact. energy: -0.320 local terms energy: -67.964695 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -104.221235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.221235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.221235 (E_RNA) where: Base-Base interactions energy: -40.566 where: short stacking energy: -32.517 Base-Backbone interact. energy: -0.068 local terms energy: -63.586674 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -9.641 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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -92.792163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.792163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.792163 (E_RNA) where: Base-Base interactions energy: -38.966 where: short stacking energy: -28.019 Base-Backbone interact. energy: 0.337 local terms energy: -54.163603 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: 2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -257.483119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.483119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.483119 (E_RNA) where: Base-Base interactions energy: -167.406 where: short stacking energy: -84.914 Base-Backbone interact. energy: -0.268 local terms energy: -89.808305 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -243.304304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.304304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.304304 (E_RNA) where: Base-Base interactions energy: -156.280 where: short stacking energy: -62.505 Base-Backbone interact. energy: -1.913 local terms energy: -85.110790 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -240.663293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.663293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.663293 (E_RNA) where: Base-Base interactions energy: -158.790 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.048 local terms energy: -81.825360 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -17.427 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -224.548010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.548010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.548010 (E_RNA) where: Base-Base interactions energy: -148.475 where: short stacking energy: -61.026 Base-Backbone interact. energy: -0.293 local terms energy: -75.780084 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -6.102 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -118.305206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.305206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.305206 (E_RNA) where: Base-Base interactions energy: -44.479 where: short stacking energy: -39.598 Base-Backbone interact. energy: -0.195 local terms energy: -73.631297 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -6.712 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -168.334402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.334402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.334402 (E_RNA) where: Base-Base interactions energy: -96.370 where: short stacking energy: -55.258 Base-Backbone interact. energy: -0.270 local terms energy: -71.694124 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -15.169 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: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -121.677411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.677411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.677411 (E_RNA) where: Base-Base interactions energy: -66.537 where: short stacking energy: -54.500 Base-Backbone interact. energy: -0.063 local terms energy: -55.077440 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -110.698324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.698324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.698324 (E_RNA) where: Base-Base interactions energy: -44.953 where: short stacking energy: -38.176 Base-Backbone interact. energy: 0.798 local terms energy: -66.543294 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -6.704 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: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -97.190444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.190444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.190444 (E_RNA) where: Base-Base interactions energy: -41.808 where: short stacking energy: -30.321 Base-Backbone interact. energy: -0.180 local terms energy: -55.202510 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -90.994661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.994661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.994661 (E_RNA) where: Base-Base interactions energy: -39.170 where: short stacking energy: -26.093 Base-Backbone interact. energy: -0.069 local terms energy: -51.755146 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: 2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -256.022685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.022685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.022685 (E_RNA) where: Base-Base interactions energy: -153.713 where: short stacking energy: -75.377 Base-Backbone interact. energy: -0.198 local terms energy: -102.111776 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -249.775968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.775968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.775968 (E_RNA) where: Base-Base interactions energy: -167.487 where: short stacking energy: -79.619 Base-Backbone interact. energy: -0.325 local terms energy: -81.964012 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -235.482092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.482092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.482092 (E_RNA) where: Base-Base interactions energy: -158.854 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.472 local terms energy: -76.156242 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -219.306277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.306277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.306277 (E_RNA) where: Base-Base interactions energy: -144.256 where: short stacking energy: -54.149 Base-Backbone interact. energy: -0.425 local terms energy: -74.624997 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -15.823 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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -165.133145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.133145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.133145 (E_RNA) where: Base-Base interactions energy: -90.967 where: short stacking energy: -51.942 Base-Backbone interact. energy: -1.090 local terms energy: -73.076649 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -16.712 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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -212.238611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.238611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.238611 (E_RNA) where: Base-Base interactions energy: -139.309 where: short stacking energy: -57.697 Base-Backbone interact. energy: -1.415 local terms energy: -71.514113 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.627 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -117.591811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.591811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.591811 (E_RNA) where: Base-Base interactions energy: -66.949 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.283 local terms energy: -50.360052 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -119.579471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.579471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.579471 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.255 local terms energy: -52.667882 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -96.647135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.647135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.647135 (E_RNA) where: Base-Base interactions energy: -46.679 where: short stacking energy: -26.644 Base-Backbone interact. energy: -0.282 local terms energy: -49.685741 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -88.893099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.893099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.893099 (E_RNA) where: Base-Base interactions energy: -40.776 where: short stacking energy: -24.054 Base-Backbone interact. energy: 0.893 local terms energy: -49.009995 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -2.467 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -256.189971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.189971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.189971 (E_RNA) where: Base-Base interactions energy: -162.912 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.005 local terms energy: -93.272884 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -247.921164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.921164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.921164 (E_RNA) where: Base-Base interactions energy: -154.775 where: short stacking energy: -73.504 Base-Backbone interact. energy: 0.133 local terms energy: -93.279443 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -23.378 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -238.901262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.901262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.901262 (E_RNA) where: Base-Base interactions energy: -155.812 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.611 local terms energy: -82.478555 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -18.718 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: 15 Temperature: 1.050000 Total energy: -182.074173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.074173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.074173 (E_RNA) where: Base-Base interactions energy: -104.961 where: short stacking energy: -55.004 Base-Backbone interact. energy: -0.008 local terms energy: -77.105902 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -9.480 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: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -213.026115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.026115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.026115 (E_RNA) where: Base-Base interactions energy: -134.656 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.127 local terms energy: -78.243217 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -214.087212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.087212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.087212 (E_RNA) where: Base-Base interactions energy: -145.128 where: short stacking energy: -66.498 Base-Backbone interact. energy: 2.527 local terms energy: -71.486396 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -125.595901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.595901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.595901 (E_RNA) where: Base-Base interactions energy: -59.273 where: short stacking energy: -28.679 Base-Backbone interact. energy: 0.411 local terms energy: -66.734104 where: bonds (distance) C4'-P energy: -7.502 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -116.127178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.127178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.127178 (E_RNA) where: Base-Base interactions energy: -43.801 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.146 local terms energy: -72.180385 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -93.471214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.471214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.471214 (E_RNA) where: Base-Base interactions energy: -45.630 where: short stacking energy: -26.414 Base-Backbone interact. energy: -0.199 local terms energy: -47.641982 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: 2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -89.485310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.485310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.485310 (E_RNA) where: Base-Base interactions energy: -36.211 where: short stacking energy: -26.029 Base-Backbone interact. energy: -0.498 local terms energy: -52.776539 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -3.384 tors. eta vs tors. theta energy: -1.378 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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -262.256035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.256035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.256035 (E_RNA) where: Base-Base interactions energy: -169.392 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.216 local terms energy: -92.647915 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -256.016455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.016455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.016455 (E_RNA) where: Base-Base interactions energy: -162.124 where: short stacking energy: -82.209 Base-Backbone interact. energy: -0.266 local terms energy: -93.626048 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -231.256765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.256765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.256765 (E_RNA) where: Base-Base interactions energy: -155.457 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.151 local terms energy: -75.648672 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -177.545674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.545674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.545674 (E_RNA) where: Base-Base interactions energy: -99.838 where: short stacking energy: -51.614 Base-Backbone interact. energy: 0.224 local terms energy: -77.931376 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -17.842 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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -240.684874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.684874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.684874 (E_RNA) where: Base-Base interactions energy: -157.630 where: short stacking energy: -69.725 Base-Backbone interact. energy: 0.401 local terms energy: -83.455263 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -15.125 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: 16 Temperature: 1.150000 Total energy: -196.143558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.143558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.143558 (E_RNA) where: Base-Base interactions energy: -115.960 where: short stacking energy: -48.566 Base-Backbone interact. energy: -0.917 local terms energy: -79.266311 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -157.800986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.800986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.800986 (E_RNA) where: Base-Base interactions energy: -88.303 where: short stacking energy: -39.250 Base-Backbone interact. energy: -0.631 local terms energy: -68.867340 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -4.400 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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -135.821658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.821658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.821658 (E_RNA) where: Base-Base interactions energy: -68.534 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.240 local terms energy: -67.047717 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -115.170878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.170878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.170878 (E_RNA) where: Base-Base interactions energy: -65.146 where: short stacking energy: -27.914 Base-Backbone interact. energy: -0.090 local terms energy: -49.935542 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -3.137 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -108.679473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.679473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.679473 (E_RNA) where: Base-Base interactions energy: -40.560 where: short stacking energy: -34.070 Base-Backbone interact. energy: -0.471 local terms energy: -67.648065 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -258.912539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.912539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.912539 (E_RNA) where: Base-Base interactions energy: -165.345 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.078 local terms energy: -93.488956 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -244.795408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.795408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.795408 (E_RNA) where: Base-Base interactions energy: -149.723 where: short stacking energy: -79.255 Base-Backbone interact. energy: -0.940 local terms energy: -94.132707 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -26.139 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -225.248855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.248855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.248855 (E_RNA) where: Base-Base interactions energy: -157.464 where: short stacking energy: -67.439 Base-Backbone interact. energy: -0.561 local terms energy: -67.223322 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -8.650 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: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -246.825481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.825481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.825481 (E_RNA) where: Base-Base interactions energy: -160.219 where: short stacking energy: -69.875 Base-Backbone interact. energy: -0.356 local terms energy: -86.250439 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -161.090820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.090820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.090820 (E_RNA) where: Base-Base interactions energy: -96.607 where: short stacking energy: -45.413 Base-Backbone interact. energy: 1.393 local terms energy: -65.877053 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -10.862 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -191.320400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.320400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.320400 (E_RNA) where: Base-Base interactions energy: -114.811 where: short stacking energy: -53.856 Base-Backbone interact. energy: -0.737 local terms energy: -75.772515 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -135.710824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.710824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.710824 (E_RNA) where: Base-Base interactions energy: -67.569 where: short stacking energy: -34.517 Base-Backbone interact. energy: -0.409 local terms energy: -67.732443 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -172.536852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.536852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.536852 (E_RNA) where: Base-Base interactions energy: -97.136 where: short stacking energy: -59.075 Base-Backbone interact. energy: -0.147 local terms energy: -75.254712 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -144.547232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.547232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.547232 (E_RNA) where: Base-Base interactions energy: -86.540 where: short stacking energy: -50.175 Base-Backbone interact. energy: -0.793 local terms energy: -57.214956 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -91.497577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.497577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.497577 (E_RNA) where: Base-Base interactions energy: -23.192 where: short stacking energy: -21.528 Base-Backbone interact. energy: -0.301 local terms energy: -68.004511 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -261.301989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.301989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.301989 (E_RNA) where: Base-Base interactions energy: -169.617 where: short stacking energy: -70.220 Base-Backbone interact. energy: -0.167 local terms energy: -91.517646 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -239.389163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.389163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.389163 (E_RNA) where: Base-Base interactions energy: -158.924 where: short stacking energy: -84.415 Base-Backbone interact. energy: -0.007 local terms energy: -80.457542 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -243.874178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.874178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.874178 (E_RNA) where: Base-Base interactions energy: -157.158 where: short stacking energy: -79.475 Base-Backbone interact. energy: -0.018 local terms energy: -86.698158 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -225.332486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.332486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.332486 (E_RNA) where: Base-Base interactions energy: -146.241 where: short stacking energy: -56.953 Base-Backbone interact. energy: -0.652 local terms energy: -78.439678 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -203.309579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.309579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.309579 (E_RNA) where: Base-Base interactions energy: -131.185 where: short stacking energy: -54.951 Base-Backbone interact. energy: -0.048 local terms energy: -72.076514 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -189.289965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.289965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.289965 (E_RNA) where: Base-Base interactions energy: -114.331 where: short stacking energy: -53.327 Base-Backbone interact. energy: -0.765 local terms energy: -74.193338 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -10.791 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: 18 Temperature: 1.200000 Total energy: -135.120083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.120083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.120083 (E_RNA) where: Base-Base interactions energy: -76.733 where: short stacking energy: -44.265 Base-Backbone interact. energy: 0.808 local terms energy: -59.195210 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -140.122087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.122087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.122087 (E_RNA) where: Base-Base interactions energy: -80.716 where: short stacking energy: -37.070 Base-Backbone interact. energy: -0.300 local terms energy: -59.105833 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -8.176 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -88.472978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.472978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.472978 (E_RNA) where: Base-Base interactions energy: -35.027 where: short stacking energy: -25.095 Base-Backbone interact. energy: 0.096 local terms energy: -53.541620 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -9.787 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -97.978901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.978901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.978901 (E_RNA) where: Base-Base interactions energy: -38.733 where: short stacking energy: -36.331 Base-Backbone interact. energy: -0.142 local terms energy: -59.104291 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -262.833510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.833510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.833510 (E_RNA) where: Base-Base interactions energy: -175.498 where: short stacking energy: -79.035 Base-Backbone interact. energy: -0.395 local terms energy: -86.940713 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -241.570727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.570727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.570727 (E_RNA) where: Base-Base interactions energy: -151.873 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.246 local terms energy: -89.451539 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -275.194809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.194809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.194809 (E_RNA) where: Base-Base interactions energy: -189.757 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.404 local terms energy: -85.034034 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -6.823 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -223.686836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.686836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.686836 (E_RNA) where: Base-Base interactions energy: -148.297 where: short stacking energy: -64.597 Base-Backbone interact. energy: 0.662 local terms energy: -76.051193 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -14.882 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -217.819369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.819369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.819369 (E_RNA) where: Base-Base interactions energy: -139.958 where: short stacking energy: -65.039 Base-Backbone interact. energy: 0.865 local terms energy: -78.726430 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -209.470921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.470921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.470921 (E_RNA) where: Base-Base interactions energy: -133.438 where: short stacking energy: -55.407 Base-Backbone interact. energy: -0.239 local terms energy: -75.793734 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -111.439126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.439126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.439126 (E_RNA) where: Base-Base interactions energy: -43.272 where: short stacking energy: -41.537 Base-Backbone interact. energy: -0.154 local terms energy: -68.012996 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -105.310062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.310062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.310062 (E_RNA) where: Base-Base interactions energy: -48.304 where: short stacking energy: -28.160 Base-Backbone interact. energy: -0.179 local terms energy: -56.826255 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -126.315901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.315901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.315901 (E_RNA) where: Base-Base interactions energy: -73.575 where: short stacking energy: -33.621 Base-Backbone interact. energy: -0.728 local terms energy: -52.012798 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -1.819 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: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -101.971542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.971542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.971542 (E_RNA) where: Base-Base interactions energy: -44.872 where: short stacking energy: -24.055 Base-Backbone interact. energy: 0.410 local terms energy: -57.509234 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -7.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -252.538487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.538487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.538487 (E_RNA) where: Base-Base interactions energy: -163.203 where: short stacking energy: -71.076 Base-Backbone interact. energy: -0.107 local terms energy: -89.227925 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -22.415 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: 20 Temperature: 0.950000 Total energy: -252.804681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.804681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.804681 (E_RNA) where: Base-Base interactions energy: -160.789 where: short stacking energy: -79.655 Base-Backbone interact. energy: -0.018 local terms energy: -91.997467 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -294.670443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.670443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.670443 (E_RNA) where: Base-Base interactions energy: -201.719 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.001 local terms energy: -92.949663 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -225.430413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.430413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.430413 (E_RNA) where: Base-Base interactions energy: -148.177 where: short stacking energy: -49.511 Base-Backbone interact. energy: -0.387 local terms energy: -76.866698 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -232.060462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.060462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.060462 (E_RNA) where: Base-Base interactions energy: -144.685 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.026 local terms energy: -87.349349 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -199.279560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.279560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.279560 (E_RNA) where: Base-Base interactions energy: -123.697 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.404 local terms energy: -75.178418 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -102.327814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.327814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.327814 (E_RNA) where: Base-Base interactions energy: -41.748 where: short stacking energy: -34.120 Base-Backbone interact. energy: -0.239 local terms energy: -60.341423 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -109.483467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.483467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.483467 (E_RNA) where: Base-Base interactions energy: -42.015 where: short stacking energy: -31.738 Base-Backbone interact. energy: -1.275 local terms energy: -66.193511 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -14.779 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: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -96.372881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.372881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.372881 (E_RNA) where: Base-Base interactions energy: -42.365 where: short stacking energy: -27.931 Base-Backbone interact. energy: -0.153 local terms energy: -53.854858 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -94.066649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.066649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.066649 (E_RNA) where: Base-Base interactions energy: -28.813 where: short stacking energy: -29.081 Base-Backbone interact. energy: -0.147 local terms energy: -65.106071 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -264.084386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.084386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.084386 (E_RNA) where: Base-Base interactions energy: -172.153 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.772 local terms energy: -91.159084 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -311.167391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.167391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.167391 (E_RNA) where: Base-Base interactions energy: -214.611 where: short stacking energy: -88.114 Base-Backbone interact. energy: -0.001 local terms energy: -96.555197 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -233.815716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.815716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.815716 (E_RNA) where: Base-Base interactions energy: -151.163 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.279 local terms energy: -82.374042 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -18.387 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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -228.593473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.593473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.593473 (E_RNA) where: Base-Base interactions energy: -139.745 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.126 local terms energy: -88.722523 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -189.083937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.083937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.083937 (E_RNA) where: Base-Base interactions energy: -115.782 where: short stacking energy: -51.570 Base-Backbone interact. energy: -0.373 local terms energy: -72.928451 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -195.402922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.402922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.402922 (E_RNA) where: Base-Base interactions energy: -121.752 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.163 local terms energy: -73.487866 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -110.504278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.504278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.504278 (E_RNA) where: Base-Base interactions energy: -45.018 where: short stacking energy: -30.201 Base-Backbone interact. energy: -0.224 local terms energy: -65.262079 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -106.403612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.403612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.403612 (E_RNA) where: Base-Base interactions energy: -49.927 where: short stacking energy: -31.319 Base-Backbone interact. energy: -1.230 local terms energy: -55.246599 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -8.902 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -106.735501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.735501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.735501 (E_RNA) where: Base-Base interactions energy: -43.007 where: short stacking energy: -36.328 Base-Backbone interact. energy: -0.101 local terms energy: -63.628090 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -104.554179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.554179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.554179 (E_RNA) where: Base-Base interactions energy: -33.428 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.090 local terms energy: -71.036082 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -306.959371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.959371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.959371 (E_RNA) where: Base-Base interactions energy: -204.755 where: short stacking energy: -78.198 Base-Backbone interact. energy: -0.101 local terms energy: -102.103310 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -254.769005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.769005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.769005 (E_RNA) where: Base-Base interactions energy: -170.688 where: short stacking energy: -71.853 Base-Backbone interact. energy: -1.480 local terms energy: -82.600945 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -238.848903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.848903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.848903 (E_RNA) where: Base-Base interactions energy: -157.241 where: short stacking energy: -67.461 Base-Backbone interact. energy: -0.712 local terms energy: -80.896246 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -219.176621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.176621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.176621 (E_RNA) where: Base-Base interactions energy: -139.763 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.559 local terms energy: -78.854544 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -9.712 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -217.002538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.002538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.002538 (E_RNA) where: Base-Base interactions energy: -129.152 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.065 local terms energy: -87.785359 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -176.707125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.707125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.707125 (E_RNA) where: Base-Base interactions energy: -100.373 where: short stacking energy: -49.712 Base-Backbone interact. energy: -0.678 local terms energy: -75.655862 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -111.293000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.293000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.293000 (E_RNA) where: Base-Base interactions energy: -43.374 where: short stacking energy: -34.908 Base-Backbone interact. energy: -1.317 local terms energy: -66.602567 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -13.885 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: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -101.204815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.204815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.204815 (E_RNA) where: Base-Base interactions energy: -37.124 where: short stacking energy: -34.842 Base-Backbone interact. energy: -1.705 local terms energy: -62.375735 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: 0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -95.461118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.461118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.461118 (E_RNA) where: Base-Base interactions energy: -46.949 where: short stacking energy: -20.931 Base-Backbone interact. energy: -0.164 local terms energy: -48.348187 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: 7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -95.671018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.671018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.671018 (E_RNA) where: Base-Base interactions energy: -47.360 where: short stacking energy: -36.779 Base-Backbone interact. energy: -0.373 local terms energy: -47.937832 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -306.534508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.534508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.534508 (E_RNA) where: Base-Base interactions energy: -207.119 where: short stacking energy: -83.013 Base-Backbone interact. energy: -0.097 local terms energy: -99.318055 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -28.907 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -248.329661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.329661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.329661 (E_RNA) where: Base-Base interactions energy: -155.058 where: short stacking energy: -79.418 Base-Backbone interact. energy: -0.037 local terms energy: -93.233947 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -12.257 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -235.763510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.763510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.763510 (E_RNA) where: Base-Base interactions energy: -148.785 where: short stacking energy: -66.062 Base-Backbone interact. energy: -1.014 local terms energy: -85.964453 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -222.508254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.508254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.508254 (E_RNA) where: Base-Base interactions energy: -139.690 where: short stacking energy: -54.894 Base-Backbone interact. energy: -0.306 local terms energy: -82.511553 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -17.621 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: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -195.706558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.706558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.706558 (E_RNA) where: Base-Base interactions energy: -112.503 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.514 local terms energy: -82.689706 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -146.331702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.331702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.331702 (E_RNA) where: Base-Base interactions energy: -78.138 where: short stacking energy: -44.025 Base-Backbone interact. energy: 0.571 local terms energy: -68.765661 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -118.377287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.377287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.377287 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -32.154 Base-Backbone interact. energy: -0.014 local terms energy: -62.580411 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -10.354 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -103.681703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.681703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.681703 (E_RNA) where: Base-Base interactions energy: -33.403 where: short stacking energy: -33.403 Base-Backbone interact. energy: -0.286 local terms energy: -69.992947 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -86.614941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.614941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.614941 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -28.969 Base-Backbone interact. energy: -0.274 local terms energy: -50.168381 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: 1.331 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -86.882948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.882948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.882948 (E_RNA) where: Base-Base interactions energy: -34.341 where: short stacking energy: -28.298 Base-Backbone interact. energy: -0.045 local terms energy: -52.496561 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -11.507 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -300.331993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.331993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.331993 (E_RNA) where: Base-Base interactions energy: -207.538 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.034 local terms energy: -92.759966 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -250.565496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.565496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.565496 (E_RNA) where: Base-Base interactions energy: -163.126 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.255 local terms energy: -87.184057 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -243.589754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.589754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.589754 (E_RNA) where: Base-Base interactions energy: -155.310 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.086 local terms energy: -88.192896 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -225.411077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.411077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.411077 (E_RNA) where: Base-Base interactions energy: -148.033 where: short stacking energy: -74.220 Base-Backbone interact. energy: -0.132 local terms energy: -77.246918 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -18.835 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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -162.976170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.976170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.976170 (E_RNA) where: Base-Base interactions energy: -86.583 where: short stacking energy: -46.294 Base-Backbone interact. energy: -0.162 local terms energy: -76.230705 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -170.383040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.383040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.383040 (E_RNA) where: Base-Base interactions energy: -111.712 where: short stacking energy: -50.271 Base-Backbone interact. energy: -0.365 local terms energy: -58.306754 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -119.377672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.377672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.377672 (E_RNA) where: Base-Base interactions energy: -51.624 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.129 local terms energy: -67.624564 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -108.236947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.236947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.236947 (E_RNA) where: Base-Base interactions energy: -46.342 where: short stacking energy: -45.465 Base-Backbone interact. energy: 0.297 local terms energy: -62.192035 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -9.333 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -139.372460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.372460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.372460 (E_RNA) where: Base-Base interactions energy: -77.215 where: short stacking energy: -31.841 Base-Backbone interact. energy: 1.170 local terms energy: -63.327829 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -92.200122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.200122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.200122 (E_RNA) where: Base-Base interactions energy: -36.192 where: short stacking energy: -31.144 Base-Backbone interact. energy: -0.279 local terms energy: -55.729010 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -302.997003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.997003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.997003 (E_RNA) where: Base-Base interactions energy: -213.365 where: short stacking energy: -83.548 Base-Backbone interact. energy: -0.063 local terms energy: -89.568396 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -252.251570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.251570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.251570 (E_RNA) where: Base-Base interactions energy: -155.054 where: short stacking energy: -81.153 Base-Backbone interact. energy: -0.018 local terms energy: -97.179517 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -244.807668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.807668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.807668 (E_RNA) where: Base-Base interactions energy: -154.146 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.032 local terms energy: -90.629457 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -230.798969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.798969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.798969 (E_RNA) where: Base-Base interactions energy: -166.626 where: short stacking energy: -61.003 Base-Backbone interact. energy: -0.401 local terms energy: -63.772604 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -3.750 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -200.201963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.201963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.201963 (E_RNA) where: Base-Base interactions energy: -133.913 where: short stacking energy: -51.164 Base-Backbone interact. energy: -1.034 local terms energy: -65.254884 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -167.776193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.776193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.776193 (E_RNA) where: Base-Base interactions energy: -95.735 where: short stacking energy: -50.730 Base-Backbone interact. energy: -0.070 local terms energy: -71.970659 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -106.372754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.372754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.372754 (E_RNA) where: Base-Base interactions energy: -50.003 where: short stacking energy: -23.872 Base-Backbone interact. energy: -0.341 local terms energy: -56.028599 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -12.286 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -176.368925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.368925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.368925 (E_RNA) where: Base-Base interactions energy: -103.653 where: short stacking energy: -55.939 Base-Backbone interact. energy: 0.303 local terms energy: -73.018828 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -107.918214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.918214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.918214 (E_RNA) where: Base-Base interactions energy: -50.098 where: short stacking energy: -37.700 Base-Backbone interact. energy: -0.101 local terms energy: -57.719005 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -9.130 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -78.537850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.537850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.537850 (E_RNA) where: Base-Base interactions energy: -30.202 where: short stacking energy: -21.215 Base-Backbone interact. energy: -0.154 local terms energy: -48.181889 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -2.344 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: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -302.423846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.423846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.423846 (E_RNA) where: Base-Base interactions energy: -210.773 where: short stacking energy: -87.092 Base-Backbone interact. energy: -0.016 local terms energy: -91.634545 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -244.016678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.016678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.016678 (E_RNA) where: Base-Base interactions energy: -153.713 where: short stacking energy: -80.079 Base-Backbone interact. energy: 0.552 local terms energy: -90.856198 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -234.457575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.457575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.457575 (E_RNA) where: Base-Base interactions energy: -144.840 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.798 local terms energy: -88.820060 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -217.874942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.874942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.874942 (E_RNA) where: Base-Base interactions energy: -143.366 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.366 local terms energy: -74.142319 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -215.130374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.130374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.130374 (E_RNA) where: Base-Base interactions energy: -137.320 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.007 local terms energy: -77.803183 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -148.590121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.590121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.590121 (E_RNA) where: Base-Base interactions energy: -81.950 where: short stacking energy: -48.891 Base-Backbone interact. energy: 0.140 local terms energy: -66.779367 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -204.316489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.316489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.316489 (E_RNA) where: Base-Base interactions energy: -117.107 where: short stacking energy: -56.361 Base-Backbone interact. energy: -0.007 local terms energy: -87.201934 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -19.296 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -106.997121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.997121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.997121 (E_RNA) where: Base-Base interactions energy: -42.149 where: short stacking energy: -21.720 Base-Backbone interact. energy: -0.369 local terms energy: -64.479444 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -3.875 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: 26 Temperature: 1.300000 Total energy: -109.683880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.683880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.683880 (E_RNA) where: Base-Base interactions energy: -58.105 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.460 local terms energy: -51.119642 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -6.802 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: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -87.928386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.928386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.928386 (E_RNA) where: Base-Base interactions energy: -49.569 where: short stacking energy: -25.269 Base-Backbone interact. energy: -0.038 local terms energy: -38.320941 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -1.179 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -303.953276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.953276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.953276 (E_RNA) where: Base-Base interactions energy: -210.282 where: short stacking energy: -85.692 Base-Backbone interact. energy: -0.068 local terms energy: -93.603925 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -250.109067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.109067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.109067 (E_RNA) where: Base-Base interactions energy: -162.683 where: short stacking energy: -75.838 Base-Backbone interact. energy: -0.140 local terms energy: -87.286745 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -223.582320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.582320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.582320 (E_RNA) where: Base-Base interactions energy: -146.381 where: short stacking energy: -70.431 Base-Backbone interact. energy: -0.320 local terms energy: -76.881269 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -20.393 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -221.481714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.481714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.481714 (E_RNA) where: Base-Base interactions energy: -141.663 where: short stacking energy: -70.812 Base-Backbone interact. energy: 1.179 local terms energy: -80.998202 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -187.296102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.296102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.296102 (E_RNA) where: Base-Base interactions energy: -117.504 where: short stacking energy: -50.867 Base-Backbone interact. energy: 0.305 local terms energy: -70.097092 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -201.021638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.021638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.021638 (E_RNA) where: Base-Base interactions energy: -131.589 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.168 local terms energy: -69.263857 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -160.966336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.966336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.966336 (E_RNA) where: Base-Base interactions energy: -94.476 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.934 local terms energy: -65.556037 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -92.309900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.309900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.309900 (E_RNA) where: Base-Base interactions energy: -27.586 where: short stacking energy: -20.895 Base-Backbone interact. energy: -0.153 local terms energy: -64.570706 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -8.710 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -93.349404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.349404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.349404 (E_RNA) where: Base-Base interactions energy: -32.685 where: short stacking energy: -31.266 Base-Backbone interact. energy: -1.272 local terms energy: -59.392526 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -89.189343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.189343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.189343 (E_RNA) where: Base-Base interactions energy: -27.420 where: short stacking energy: -26.355 Base-Backbone interact. energy: -0.183 local terms energy: -61.586129 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -310.459409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.459409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.459409 (E_RNA) where: Base-Base interactions energy: -222.286 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.041 local terms energy: -88.132526 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -6.299 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -241.566376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.566376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.566376 (E_RNA) where: Base-Base interactions energy: -153.081 where: short stacking energy: -70.821 Base-Backbone interact. energy: -0.066 local terms energy: -88.419632 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -21.367 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -223.246274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.246274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.246274 (E_RNA) where: Base-Base interactions energy: -138.756 where: short stacking energy: -68.551 Base-Backbone interact. energy: -0.424 local terms energy: -84.065894 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -213.793322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.793322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.793322 (E_RNA) where: Base-Base interactions energy: -135.473 where: short stacking energy: -57.396 Base-Backbone interact. energy: -0.125 local terms energy: -78.195340 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -209.757747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.757747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.757747 (E_RNA) where: Base-Base interactions energy: -132.886 where: short stacking energy: -63.122 Base-Backbone interact. energy: 0.980 local terms energy: -77.852344 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -195.921426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.921426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.921426 (E_RNA) where: Base-Base interactions energy: -120.890 where: short stacking energy: -52.569 Base-Backbone interact. energy: -0.555 local terms energy: -74.475914 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -12.811 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -152.452312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.452312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.452312 (E_RNA) where: Base-Base interactions energy: -88.082 where: short stacking energy: -41.730 Base-Backbone interact. energy: -0.553 local terms energy: -63.817634 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -9.327 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: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -121.031583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.031583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.031583 (E_RNA) where: Base-Base interactions energy: -64.711 where: short stacking energy: -27.883 Base-Backbone interact. energy: 0.190 local terms energy: -56.510795 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -100.806815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.806815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.806815 (E_RNA) where: Base-Base interactions energy: -42.781 where: short stacking energy: -39.407 Base-Backbone interact. energy: 0.071 local terms energy: -58.096531 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -100.693399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.693399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.693399 (E_RNA) where: Base-Base interactions energy: -42.672 where: short stacking energy: -22.905 Base-Backbone interact. energy: -0.087 local terms energy: -57.934666 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -0.752 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -307.716487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.716487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.716487 (E_RNA) where: Base-Base interactions energy: -214.088 where: short stacking energy: -91.041 Base-Backbone interact. energy: -0.001 local terms energy: -93.627819 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -26.092 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -233.972873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.972873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.972873 (E_RNA) where: Base-Base interactions energy: -145.761 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.008 local terms energy: -88.203357 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -233.496137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.496137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.496137 (E_RNA) where: Base-Base interactions energy: -149.764 where: short stacking energy: -70.542 Base-Backbone interact. energy: 0.023 local terms energy: -83.754308 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -211.586030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.586030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.586030 (E_RNA) where: Base-Base interactions energy: -132.129 where: short stacking energy: -60.252 Base-Backbone interact. energy: -0.366 local terms energy: -79.090989 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -218.681906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.681906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.681906 (E_RNA) where: Base-Base interactions energy: -133.887 where: short stacking energy: -65.592 Base-Backbone interact. energy: -0.033 local terms energy: -84.761932 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -13.239 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: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -151.476739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.476739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.476739 (E_RNA) where: Base-Base interactions energy: -91.872 where: short stacking energy: -48.436 Base-Backbone interact. energy: 0.197 local terms energy: -59.801280 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -205.931755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.931755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.931755 (E_RNA) where: Base-Base interactions energy: -124.222 where: short stacking energy: -64.443 Base-Backbone interact. energy: -0.001 local terms energy: -81.708100 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -103.643449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.643449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.643449 (E_RNA) where: Base-Base interactions energy: -40.315 where: short stacking energy: -40.315 Base-Backbone interact. energy: -0.232 local terms energy: -63.097145 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -11.828 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: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -93.326941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.326941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.326941 (E_RNA) where: Base-Base interactions energy: -37.283 where: short stacking energy: -25.360 Base-Backbone interact. energy: -0.516 local terms energy: -55.528331 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -9.727 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -99.918323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.918323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.918323 (E_RNA) where: Base-Base interactions energy: -43.878 where: short stacking energy: -37.063 Base-Backbone interact. energy: 0.029 local terms energy: -56.068996 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -5.799 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: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -303.512650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.512650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.512650 (E_RNA) where: Base-Base interactions energy: -206.613 where: short stacking energy: -82.801 Base-Backbone interact. energy: -0.041 local terms energy: -96.859434 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -241.845617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.845617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.845617 (E_RNA) where: Base-Base interactions energy: -155.960 where: short stacking energy: -78.123 Base-Backbone interact. energy: -1.091 local terms energy: -84.795536 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -217.028720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.028720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.028720 (E_RNA) where: Base-Base interactions energy: -147.249 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.552 local terms energy: -69.227627 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -227.379219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.379219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.379219 (E_RNA) where: Base-Base interactions energy: -147.055 where: short stacking energy: -69.748 Base-Backbone interact. energy: -0.658 local terms energy: -79.666810 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -212.623921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.623921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.623921 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -61.183 Base-Backbone interact. energy: -0.115 local terms energy: -78.863939 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -14.819 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -140.506490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.506490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.506490 (E_RNA) where: Base-Base interactions energy: -76.765 where: short stacking energy: -40.584 Base-Backbone interact. energy: -0.740 local terms energy: -63.001855 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -201.473451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.473451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.473451 (E_RNA) where: Base-Base interactions energy: -124.144 where: short stacking energy: -67.686 Base-Backbone interact. energy: -0.341 local terms energy: -76.988476 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -3.103 tors. eta vs tors. theta energy: -16.815 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -97.832820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.832820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.832820 (E_RNA) where: Base-Base interactions energy: -33.888 where: short stacking energy: -28.496 Base-Backbone interact. energy: -0.923 local terms energy: -63.022031 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -97.294259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.294259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.294259 (E_RNA) where: Base-Base interactions energy: -30.917 where: short stacking energy: -27.010 Base-Backbone interact. energy: 0.974 local terms energy: -67.351290 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -2.809 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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -84.590905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.590905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.590905 (E_RNA) where: Base-Base interactions energy: -39.613 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.904 local terms energy: -44.073927 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -308.781019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.781019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.781019 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.006 local terms energy: -98.479106 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -27.136 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: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -243.969308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.969308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.969308 (E_RNA) where: Base-Base interactions energy: -157.012 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.455 local terms energy: -86.501862 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -221.415575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.415575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.415575 (E_RNA) where: Base-Base interactions energy: -140.509 where: short stacking energy: -59.658 Base-Backbone interact. energy: 0.462 local terms energy: -81.369086 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -211.328697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.328697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.328697 (E_RNA) where: Base-Base interactions energy: -128.567 where: short stacking energy: -72.471 Base-Backbone interact. energy: 0.642 local terms energy: -83.403380 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -15.787 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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -226.909352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.909352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.909352 (E_RNA) where: Base-Base interactions energy: -156.888 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.387 local terms energy: -69.634310 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -190.533412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.533412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.533412 (E_RNA) where: Base-Base interactions energy: -120.738 where: short stacking energy: -62.534 Base-Backbone interact. energy: -0.709 local terms energy: -69.085508 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -138.756927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.756927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.756927 (E_RNA) where: Base-Base interactions energy: -77.126 where: short stacking energy: -34.941 Base-Backbone interact. energy: -0.103 local terms energy: -61.527240 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -97.449945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.449945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.449945 (E_RNA) where: Base-Base interactions energy: -43.598 where: short stacking energy: -20.801 Base-Backbone interact. energy: -0.262 local terms energy: -53.589516 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -8.092 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: 31 Temperature: 1.300000 Total energy: -105.146309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.146309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.146309 (E_RNA) where: Base-Base interactions energy: -47.678 where: short stacking energy: -32.393 Base-Backbone interact. energy: 0.306 local terms energy: -57.774192 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -93.374644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.374644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.374644 (E_RNA) where: Base-Base interactions energy: -36.697 where: short stacking energy: -27.676 Base-Backbone interact. energy: -0.194 local terms energy: -56.483418 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -6.907 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -2.405 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: 32 Temperature: 0.900000 Total energy: -307.167320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.167320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.167320 (E_RNA) where: Base-Base interactions energy: -204.649 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.031 local terms energy: -102.487030 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -26.782 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: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -237.508841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.508841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.508841 (E_RNA) where: Base-Base interactions energy: -148.073 where: short stacking energy: -67.609 Base-Backbone interact. energy: 0.036 local terms energy: -89.471691 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -250.090570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.090570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.090570 (E_RNA) where: Base-Base interactions energy: -176.138 where: short stacking energy: -64.615 Base-Backbone interact. energy: 0.665 local terms energy: -74.617045 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -11.193 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -206.695005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.695005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.695005 (E_RNA) where: Base-Base interactions energy: -118.549 where: short stacking energy: -59.801 Base-Backbone interact. energy: -0.227 local terms energy: -87.919231 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -212.622943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.622943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.622943 (E_RNA) where: Base-Base interactions energy: -139.688 where: short stacking energy: -58.946 Base-Backbone interact. energy: -0.069 local terms energy: -72.865786 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -209.206097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.206097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.206097 (E_RNA) where: Base-Base interactions energy: -128.713 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.182 local terms energy: -80.310511 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -110.888678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.888678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.888678 (E_RNA) where: Base-Base interactions energy: -45.676 where: short stacking energy: -33.176 Base-Backbone interact. energy: -0.095 local terms energy: -65.117738 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -10.079 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -118.327998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.327998 (E_RNA) where: Base-Base interactions energy: -55.080 where: short stacking energy: -36.112 Base-Backbone interact. energy: -0.181 local terms energy: -63.067254 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -108.882020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.882020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.882020 (E_RNA) where: Base-Base interactions energy: -54.098 where: short stacking energy: -29.791 Base-Backbone interact. energy: -0.091 local terms energy: -54.693682 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -86.763658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.763658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.763658 (E_RNA) where: Base-Base interactions energy: -20.153 where: short stacking energy: -20.090 Base-Backbone interact. energy: -0.281 local terms energy: -66.330337 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -9.896 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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -318.263716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.263716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.263716 (E_RNA) where: Base-Base interactions energy: -221.455 where: short stacking energy: -88.995 Base-Backbone interact. energy: -0.005 local terms energy: -96.803152 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -270.425527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.425527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.425527 (E_RNA) where: Base-Base interactions energy: -189.196 where: short stacking energy: -65.694 Base-Backbone interact. energy: -1.221 local terms energy: -80.008800 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -240.916253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.916253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.916253 (E_RNA) where: Base-Base interactions energy: -143.771 where: short stacking energy: -77.785 Base-Backbone interact. energy: -2.265 local terms energy: -94.880513 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -220.552819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.552819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.552819 (E_RNA) where: Base-Base interactions energy: -134.931 where: short stacking energy: -70.191 Base-Backbone interact. energy: -0.012 local terms energy: -85.609855 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -22.024 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -212.337886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.337886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.337886 (E_RNA) where: Base-Base interactions energy: -135.712 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.620 local terms energy: -76.005926 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -201.900130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.900130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.900130 (E_RNA) where: Base-Base interactions energy: -125.896 where: short stacking energy: -62.765 Base-Backbone interact. energy: -0.509 local terms energy: -75.494995 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -16.803 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: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -113.870505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.870505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.870505 (E_RNA) where: Base-Base interactions energy: -58.691 where: short stacking energy: -37.533 Base-Backbone interact. energy: -0.453 local terms energy: -54.725775 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -108.756254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.756254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.756254 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -24.315 Base-Backbone interact. energy: 0.392 local terms energy: -57.824617 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -94.514092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.514092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.514092 (E_RNA) where: Base-Base interactions energy: -36.483 where: short stacking energy: -32.427 Base-Backbone interact. energy: -0.236 local terms energy: -57.795475 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -82.143228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.143228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.143228 (E_RNA) where: Base-Base interactions energy: -33.863 where: short stacking energy: -17.986 Base-Backbone interact. energy: -0.832 local terms energy: -47.448396 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: 1.431 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: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -311.352350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.352350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.352350 (E_RNA) where: Base-Base interactions energy: -215.546 where: short stacking energy: -89.814 Base-Backbone interact. energy: -0.040 local terms energy: -95.766694 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -25.477 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -256.871818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.871818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.871818 (E_RNA) where: Base-Base interactions energy: -173.506 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.164 local terms energy: -83.201771 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -226.281768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.281768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.281768 (E_RNA) where: Base-Base interactions energy: -141.716 where: short stacking energy: -74.482 Base-Backbone interact. energy: -0.093 local terms energy: -84.472476 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -218.154737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.154737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.154737 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -62.875 Base-Backbone interact. energy: 0.029 local terms energy: -79.793739 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -16.977 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -218.892925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.892925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.892925 (E_RNA) where: Base-Base interactions energy: -137.852 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.303 local terms energy: -80.737816 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -215.808150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.808150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.808150 (E_RNA) where: Base-Base interactions energy: -134.338 where: short stacking energy: -67.613 Base-Backbone interact. energy: -0.352 local terms energy: -81.117953 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -114.802276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.802276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.802276 (E_RNA) where: Base-Base interactions energy: -48.780 where: short stacking energy: -32.220 Base-Backbone interact. energy: -0.197 local terms energy: -65.825133 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -10.503 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: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -91.518559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.518559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.518559 (E_RNA) where: Base-Base interactions energy: -39.821 where: short stacking energy: -20.743 Base-Backbone interact. energy: 1.521 local terms energy: -53.219124 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -10.825 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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -90.930912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.930912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.930912 (E_RNA) where: Base-Base interactions energy: -37.669 where: short stacking energy: -20.143 Base-Backbone interact. energy: -0.742 local terms energy: -52.520851 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -8.208 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: 4.707 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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -85.934820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.934820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.934820 (E_RNA) where: Base-Base interactions energy: -41.859 where: short stacking energy: -31.715 Base-Backbone interact. energy: -0.191 local terms energy: -43.884678 where: bonds (distance) C4'-P energy: -8.203 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: 3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -311.786012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.786012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.786012 (E_RNA) where: Base-Base interactions energy: -208.667 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.144 local terms energy: -102.974931 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -29.262 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -249.706732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.706732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.706732 (E_RNA) where: Base-Base interactions energy: -171.153 where: short stacking energy: -65.681 Base-Backbone interact. energy: -0.359 local terms energy: -78.194289 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -232.908076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.908076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.908076 (E_RNA) where: Base-Base interactions energy: -140.625 where: short stacking energy: -74.689 Base-Backbone interact. energy: -0.439 local terms energy: -91.844001 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -24.883 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: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -226.824281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.824281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824281 (E_RNA) where: Base-Base interactions energy: -145.180 where: short stacking energy: -71.903 Base-Backbone interact. energy: -0.039 local terms energy: -81.604948 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -215.114023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.114023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.114023 (E_RNA) where: Base-Base interactions energy: -140.109 where: short stacking energy: -60.153 Base-Backbone interact. energy: 0.475 local terms energy: -75.480417 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -17.215 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: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -207.687544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.687544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.687544 (E_RNA) where: Base-Base interactions energy: -128.317 where: short stacking energy: -58.440 Base-Backbone interact. energy: -1.230 local terms energy: -78.140416 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -148.422505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.422505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.422505 (E_RNA) where: Base-Base interactions energy: -77.628 where: short stacking energy: -42.363 Base-Backbone interact. energy: -0.395 local terms energy: -70.398913 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -110.466242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.466242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.466242 (E_RNA) where: Base-Base interactions energy: -57.030 where: short stacking energy: -37.910 Base-Backbone interact. energy: -0.373 local terms energy: -53.062733 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -122.998874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.998874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.998874 (E_RNA) where: Base-Base interactions energy: -64.909 where: short stacking energy: -39.046 Base-Backbone interact. energy: -0.429 local terms energy: -57.660475 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -93.135432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.135432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.135432 (E_RNA) where: Base-Base interactions energy: -34.720 where: short stacking energy: -32.591 Base-Backbone interact. energy: -0.030 local terms energy: -58.385418 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -11.489 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: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -312.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.219426 (E_RNA) where: Base-Base interactions energy: -214.677 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.001 local terms energy: -97.541809 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -28.102 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -242.416039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.416039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.416039 (E_RNA) where: Base-Base interactions energy: -165.543 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.486 local terms energy: -76.386872 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -14.668 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -233.548885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.548885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.548885 (E_RNA) where: Base-Base interactions energy: -140.855 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.113 local terms energy: -92.580452 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -228.473949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.473949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.473949 (E_RNA) where: Base-Base interactions energy: -137.968 where: short stacking energy: -67.136 Base-Backbone interact. energy: -0.010 local terms energy: -90.496285 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -218.153978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.153978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.153978 (E_RNA) where: Base-Base interactions energy: -136.440 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.232 local terms energy: -81.481739 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -205.040019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.040019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.040019 (E_RNA) where: Base-Base interactions energy: -128.595 where: short stacking energy: -56.520 Base-Backbone interact. energy: -0.593 local terms energy: -75.852475 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -16.908 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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -157.124670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.124670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.124670 (E_RNA) where: Base-Base interactions energy: -97.349 where: short stacking energy: -50.557 Base-Backbone interact. energy: 1.569 local terms energy: -61.345008 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -8.383 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: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -120.907418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.907418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.907418 (E_RNA) where: Base-Base interactions energy: -53.302 where: short stacking energy: -43.609 Base-Backbone interact. energy: -0.007 local terms energy: -67.598762 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -10.085 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: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -93.174128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.174128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.174128 (E_RNA) where: Base-Base interactions energy: -30.994 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.404 local terms energy: -61.775962 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -8.530 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: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -85.058453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.058453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.058453 (E_RNA) where: Base-Base interactions energy: -26.374 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.248 local terms energy: -58.436051 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -309.515161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.515161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.515161 (E_RNA) where: Base-Base interactions energy: -216.025 where: short stacking energy: -91.528 Base-Backbone interact. energy: -0.002 local terms energy: -93.488263 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -29.333 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: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -247.573909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.573909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.573909 (E_RNA) where: Base-Base interactions energy: -173.599 where: short stacking energy: -62.805 Base-Backbone interact. energy: -0.326 local terms energy: -73.649468 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -227.674981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.674981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.674981 (E_RNA) where: Base-Base interactions energy: -141.661 where: short stacking energy: -62.688 Base-Backbone interact. energy: -0.105 local terms energy: -85.909295 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -226.455450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.455450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.455450 (E_RNA) where: Base-Base interactions energy: -146.531 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.115 local terms energy: -79.809275 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -219.049978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.049978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.049978 (E_RNA) where: Base-Base interactions energy: -138.002 where: short stacking energy: -60.410 Base-Backbone interact. energy: -0.884 local terms energy: -80.163241 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -213.238918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.238918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.238918 (E_RNA) where: Base-Base interactions energy: -138.235 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.697 local terms energy: -74.307099 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -21.915 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -149.865744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.865744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.865744 (E_RNA) where: Base-Base interactions energy: -83.167 where: short stacking energy: -50.665 Base-Backbone interact. energy: 0.474 local terms energy: -67.173567 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -9.569 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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -124.944562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.944562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.944562 (E_RNA) where: Base-Base interactions energy: -55.417 where: short stacking energy: -38.013 Base-Backbone interact. energy: -0.052 local terms energy: -69.475210 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -6.264 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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -97.602923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.602923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.602923 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -19.749 Base-Backbone interact. energy: -0.326 local terms energy: -59.193741 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: 3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -102.592018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.592018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.592018 (E_RNA) where: Base-Base interactions energy: -40.882 where: short stacking energy: -29.064 Base-Backbone interact. energy: -0.232 local terms energy: -61.477380 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -300.139575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.139575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.139575 (E_RNA) where: Base-Base interactions energy: -202.074 where: short stacking energy: -85.823 Base-Backbone interact. energy: -0.132 local terms energy: -97.933468 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -276.997087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.997087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.997087 (E_RNA) where: Base-Base interactions energy: -199.131 where: short stacking energy: -62.598 Base-Backbone interact. energy: 1.065 local terms energy: -78.930884 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -15.893 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -238.053991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.053991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.053991 (E_RNA) where: Base-Base interactions energy: -143.569 where: short stacking energy: -75.436 Base-Backbone interact. energy: -0.025 local terms energy: -94.460517 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -223.137617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.137617 (E_RNA) where: Base-Base interactions energy: -139.974 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.198 local terms energy: -82.965259 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -221.985622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.985622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.985622 (E_RNA) where: Base-Base interactions energy: -137.186 where: short stacking energy: -65.320 Base-Backbone interact. energy: -0.005 local terms energy: -84.794905 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -12.087 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -222.018342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.018342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.018342 (E_RNA) where: Base-Base interactions energy: -142.993 where: short stacking energy: -64.497 Base-Backbone interact. energy: -0.054 local terms energy: -78.971645 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -18.799 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -150.427321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.427321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.427321 (E_RNA) where: Base-Base interactions energy: -87.489 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.229 local terms energy: -62.708900 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -121.093401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.093401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.093401 (E_RNA) where: Base-Base interactions energy: -58.737 where: short stacking energy: -22.485 Base-Backbone interact. energy: -0.381 local terms energy: -61.975372 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -97.403133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.403133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.403133 (E_RNA) where: Base-Base interactions energy: -44.878 where: short stacking energy: -28.764 Base-Backbone interact. energy: -0.333 local terms energy: -52.192643 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -1.926 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -81.798502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.798502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.798502 (E_RNA) where: Base-Base interactions energy: -32.255 where: short stacking energy: -18.820 Base-Backbone interact. energy: -0.281 local terms energy: -49.262419 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: 5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -299.341252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.341252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.341252 (E_RNA) where: Base-Base interactions energy: -204.957 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.136 local terms energy: -94.248418 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -27.483 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -273.210281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.210281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.210281 (E_RNA) where: Base-Base interactions energy: -189.390 where: short stacking energy: -65.976 Base-Backbone interact. energy: 1.294 local terms energy: -85.114447 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -240.688331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.688331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.688331 (E_RNA) where: Base-Base interactions energy: -149.296 where: short stacking energy: -77.293 Base-Backbone interact. energy: -0.406 local terms energy: -90.985834 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -220.807273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.807273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.807273 (E_RNA) where: Base-Base interactions energy: -143.036 where: short stacking energy: -60.704 Base-Backbone interact. energy: -0.168 local terms energy: -77.603618 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -226.301248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.301248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.301248 (E_RNA) where: Base-Base interactions energy: -144.422 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.204 local terms energy: -81.674707 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -218.016450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.016450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.016450 (E_RNA) where: Base-Base interactions energy: -134.747 where: short stacking energy: -56.432 Base-Backbone interact. energy: -0.119 local terms energy: -83.151015 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -143.276361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.276361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.276361 (E_RNA) where: Base-Base interactions energy: -77.824 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.227 local terms energy: -65.225292 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -0.305 tors. eta vs tors. theta energy: -9.450 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: 39 Temperature: 1.250000 Total energy: -114.706888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.706888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.706888 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.197 local terms energy: -68.142189 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -158.281150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.281150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.281150 (E_RNA) where: Base-Base interactions energy: -101.904 where: short stacking energy: -47.073 Base-Backbone interact. energy: -0.075 local terms energy: -56.302312 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -95.224977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.224977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.224977 (E_RNA) where: Base-Base interactions energy: -34.697 where: short stacking energy: -27.055 Base-Backbone interact. energy: -0.623 local terms energy: -59.905298 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -296.551885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.551885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.551885 (E_RNA) where: Base-Base interactions energy: -204.634 where: short stacking energy: -85.550 Base-Backbone interact. energy: 0.091 local terms energy: -92.007938 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -26.673 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: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -271.484816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.484816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.484816 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -64.946 Base-Backbone interact. energy: -0.314 local terms energy: -75.311519 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -15.710 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: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -230.597161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.597161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.597161 (E_RNA) where: Base-Base interactions energy: -147.836 where: short stacking energy: -70.237 Base-Backbone interact. energy: -1.162 local terms energy: -81.599471 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -19.276 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -209.964059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.964059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.964059 (E_RNA) where: Base-Base interactions energy: -139.544 where: short stacking energy: -65.145 Base-Backbone interact. energy: -0.287 local terms energy: -70.133870 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -213.730778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.730778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.730778 (E_RNA) where: Base-Base interactions energy: -127.894 where: short stacking energy: -70.263 Base-Backbone interact. energy: -0.115 local terms energy: -85.721701 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -198.045058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.045058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.045058 (E_RNA) where: Base-Base interactions energy: -131.526 where: short stacking energy: -60.998 Base-Backbone interact. energy: -0.169 local terms energy: -66.349987 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -98.482174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.482174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.482174 (E_RNA) where: Base-Base interactions energy: -43.935 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.276 local terms energy: -54.271739 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -104.811810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.811810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.811810 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -34.468 Base-Backbone interact. energy: -0.277 local terms energy: -51.050994 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -157.633685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.633685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.633685 (E_RNA) where: Base-Base interactions energy: -87.849 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.257 local terms energy: -69.527958 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -87.466136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.466136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.466136 (E_RNA) where: Base-Base interactions energy: -39.518 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.468 local terms energy: -47.480059 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: 2.388 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: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -304.655625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.655625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.655625 (E_RNA) where: Base-Base interactions energy: -207.250 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.002 local terms energy: -97.404036 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -276.062983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.062983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.062983 (E_RNA) where: Base-Base interactions energy: -191.858 where: short stacking energy: -69.334 Base-Backbone interact. energy: 1.040 local terms energy: -85.244576 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -17.541 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -253.694615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.694615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.694615 (E_RNA) where: Base-Base interactions energy: -159.092 where: short stacking energy: -85.520 Base-Backbone interact. energy: -1.143 local terms energy: -93.460126 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -218.728354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.728354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.728354 (E_RNA) where: Base-Base interactions energy: -139.713 where: short stacking energy: -59.097 Base-Backbone interact. energy: -0.397 local terms energy: -78.618154 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -15.717 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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -209.733940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.733940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.733940 (E_RNA) where: Base-Base interactions energy: -130.199 where: short stacking energy: -56.060 Base-Backbone interact. energy: -0.371 local terms energy: -79.164035 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -15.120 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -206.301292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.301292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.301292 (E_RNA) where: Base-Base interactions energy: -129.761 where: short stacking energy: -59.012 Base-Backbone interact. energy: -0.362 local terms energy: -76.177806 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -108.938568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.938568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.938568 (E_RNA) where: Base-Base interactions energy: -45.482 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.092 local terms energy: -63.364726 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -165.676619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.676619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.676619 (E_RNA) where: Base-Base interactions energy: -102.734 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.664 local terms energy: -62.278500 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -10.131 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -95.355538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.355538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.355538 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -26.428 Base-Backbone interact. energy: -0.296 local terms energy: -61.004435 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -98.946885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.946885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.946885 (E_RNA) where: Base-Base interactions energy: -35.261 where: short stacking energy: -33.705 Base-Backbone interact. energy: -0.012 local terms energy: -63.673231 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -306.486013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.486013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.486013 (E_RNA) where: Base-Base interactions energy: -212.488 where: short stacking energy: -89.183 Base-Backbone interact. energy: 0.058 local terms energy: -94.056287 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -250.337613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.337613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.337613 (E_RNA) where: Base-Base interactions energy: -177.416 where: short stacking energy: -63.435 Base-Backbone interact. energy: -1.131 local terms energy: -71.791056 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -238.006946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.006946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.006946 (E_RNA) where: Base-Base interactions energy: -145.858 where: short stacking energy: -75.680 Base-Backbone interact. energy: -0.814 local terms energy: -91.335711 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -226.476939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.476939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.476939 (E_RNA) where: Base-Base interactions energy: -148.788 where: short stacking energy: -68.066 Base-Backbone interact. energy: 0.779 local terms energy: -78.468079 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -215.802000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.802000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.802000 (E_RNA) where: Base-Base interactions energy: -139.746 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.753 local terms energy: -75.303034 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -16.480 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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -190.394474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.394474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.394474 (E_RNA) where: Base-Base interactions energy: -116.292 where: short stacking energy: -54.531 Base-Backbone interact. energy: -1.481 local terms energy: -72.621659 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -13.684 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: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -155.050495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.050495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.050495 (E_RNA) where: Base-Base interactions energy: -88.474 where: short stacking energy: -40.479 Base-Backbone interact. energy: -1.050 local terms energy: -65.526803 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -98.902069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.902069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.902069 (E_RNA) where: Base-Base interactions energy: -38.007 where: short stacking energy: -38.007 Base-Backbone interact. energy: 0.470 local terms energy: -61.365804 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -8.506 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: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -109.503331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.503331 (E_RNA) where: Base-Base interactions energy: -49.782 where: short stacking energy: -48.485 Base-Backbone interact. energy: -0.237 local terms energy: -59.483950 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -7.193 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: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -86.533640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.533640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.533640 (E_RNA) where: Base-Base interactions energy: -41.844 where: short stacking energy: -27.140 Base-Backbone interact. energy: 0.956 local terms energy: -45.645819 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -304.716322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.716322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.716322 (E_RNA) where: Base-Base interactions energy: -210.039 where: short stacking energy: -89.454 Base-Backbone interact. energy: -0.002 local terms energy: -94.675692 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -26.137 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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -234.698245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.698245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.698245 (E_RNA) where: Base-Base interactions energy: -151.699 where: short stacking energy: -68.732 Base-Backbone interact. energy: -0.547 local terms energy: -82.452200 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -21.353 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: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -240.003005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.003005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.003005 (E_RNA) where: Base-Base interactions energy: -168.328 where: short stacking energy: -69.164 Base-Backbone interact. energy: -1.015 local terms energy: -70.659894 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -234.788145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.788145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.788145 (E_RNA) where: Base-Base interactions energy: -150.154 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.120 local terms energy: -84.513846 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -213.238937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.238937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.238937 (E_RNA) where: Base-Base interactions energy: -133.234 where: short stacking energy: -66.065 Base-Backbone interact. energy: -0.304 local terms energy: -79.700496 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -179.358703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.358703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.358703 (E_RNA) where: Base-Base interactions energy: -112.633 where: short stacking energy: -58.287 Base-Backbone interact. energy: -0.056 local terms energy: -66.670055 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -175.352371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.352371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.352371 (E_RNA) where: Base-Base interactions energy: -110.644 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.200 local terms energy: -64.508487 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -7.584 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -127.860931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.860931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.860931 (E_RNA) where: Base-Base interactions energy: -60.404 where: short stacking energy: -44.489 Base-Backbone interact. energy: -0.118 local terms energy: -67.338624 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -97.837899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.837899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.837899 (E_RNA) where: Base-Base interactions energy: -32.460 where: short stacking energy: -29.681 Base-Backbone interact. energy: 0.740 local terms energy: -66.118266 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.970 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: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -117.496672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.496672 (E_RNA) where: Base-Base interactions energy: -66.376 where: short stacking energy: -31.135 Base-Backbone interact. energy: -0.485 local terms energy: -50.636393 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: 0.452 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: 44 Temperature: 0.900000 Total energy: -302.307816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.307816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.307816 (E_RNA) where: Base-Base interactions energy: -203.409 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.002 local terms energy: -98.896777 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -243.789641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.789641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.789641 (E_RNA) where: Base-Base interactions energy: -151.542 where: short stacking energy: -84.548 Base-Backbone interact. energy: -0.909 local terms energy: -91.338441 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -230.532470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.532470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.532470 (E_RNA) where: Base-Base interactions energy: -141.932 where: short stacking energy: -73.710 Base-Backbone interact. energy: -2.164 local terms energy: -86.436498 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -248.924133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.924133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.924133 (E_RNA) where: Base-Base interactions energy: -176.597 where: short stacking energy: -62.637 Base-Backbone interact. energy: 0.540 local terms energy: -72.867035 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -13.878 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: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -221.909863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.909863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.909863 (E_RNA) where: Base-Base interactions energy: -132.874 where: short stacking energy: -62.649 Base-Backbone interact. energy: -0.015 local terms energy: -89.020109 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -187.857766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.857766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.857766 (E_RNA) where: Base-Base interactions energy: -115.120 where: short stacking energy: -53.313 Base-Backbone interact. energy: -1.090 local terms energy: -71.647513 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -196.594011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.594011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.594011 (E_RNA) where: Base-Base interactions energy: -126.673 where: short stacking energy: -66.934 Base-Backbone interact. energy: 0.260 local terms energy: -70.180986 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -101.466544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.466544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.466544 (E_RNA) where: Base-Base interactions energy: -36.965 where: short stacking energy: -33.519 Base-Backbone interact. energy: -0.042 local terms energy: -64.459754 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -9.464 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: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -110.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.930493 (E_RNA) where: Base-Base interactions energy: -48.233 where: short stacking energy: -39.847 Base-Backbone interact. energy: 0.605 local terms energy: -63.302684 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -87.481524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.481524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.481524 (E_RNA) where: Base-Base interactions energy: -26.861 where: short stacking energy: -24.186 Base-Backbone interact. energy: 1.361 local terms energy: -61.981025 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -4.913 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: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -299.255710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.255710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.255710 (E_RNA) where: Base-Base interactions energy: -211.311 where: short stacking energy: -87.204 Base-Backbone interact. energy: -0.292 local terms energy: -87.652594 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -25.793 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -235.935645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.935645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.935645 (E_RNA) where: Base-Base interactions energy: -146.592 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.777 local terms energy: -88.567135 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -235.334600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.334600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.334600 (E_RNA) where: Base-Base interactions energy: -151.244 where: short stacking energy: -67.767 Base-Backbone interact. energy: -1.104 local terms energy: -82.986773 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -17.317 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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -249.296396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.296396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.296396 (E_RNA) where: Base-Base interactions energy: -167.914 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.408 local terms energy: -80.974829 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -223.718483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.718483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.718483 (E_RNA) where: Base-Base interactions energy: -140.043 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.198 local terms energy: -83.477351 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -18.462 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: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -200.811683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.811683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.811683 (E_RNA) where: Base-Base interactions energy: -127.223 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.048 local terms energy: -73.541116 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -171.876167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.876167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.876167 (E_RNA) where: Base-Base interactions energy: -91.932 where: short stacking energy: -46.778 Base-Backbone interact. energy: -0.118 local terms energy: -79.826010 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -94.876964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.876964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.876964 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -37.573 Base-Backbone interact. energy: -0.315 local terms energy: -53.962609 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -1.365 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: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -88.531527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.531527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.531527 (E_RNA) where: Base-Base interactions energy: -28.034 where: short stacking energy: -23.709 Base-Backbone interact. energy: -0.286 local terms energy: -60.211760 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -96.216306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.216306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.216306 (E_RNA) where: Base-Base interactions energy: -36.343 where: short stacking energy: -25.206 Base-Backbone interact. energy: -0.182 local terms energy: -59.691693 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -303.123050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.123050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.123050 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -82.215 Base-Backbone interact. energy: -0.004 local terms energy: -94.869091 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -227.749672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.749672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.749672 (E_RNA) where: Base-Base interactions energy: -141.109 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.757 local terms energy: -85.883485 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -247.583308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.583308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.583308 (E_RNA) where: Base-Base interactions energy: -165.418 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.912 local terms energy: -81.253361 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -237.370235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.370235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.370235 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -58.445 Base-Backbone interact. energy: -0.685 local terms energy: -77.862984 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -16.798 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -210.341578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.341578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.341578 (E_RNA) where: Base-Base interactions energy: -139.173 where: short stacking energy: -61.525 Base-Backbone interact. energy: 0.927 local terms energy: -72.095927 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -208.439846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.439846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.439846 (E_RNA) where: Base-Base interactions energy: -140.735 where: short stacking energy: -70.540 Base-Backbone interact. energy: -0.484 local terms energy: -67.220601 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -16.718 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -161.567107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.567107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.567107 (E_RNA) where: Base-Base interactions energy: -93.312 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.238 local terms energy: -68.016819 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -106.746805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.746805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.746805 (E_RNA) where: Base-Base interactions energy: -56.245 where: short stacking energy: -33.843 Base-Backbone interact. energy: -0.266 local terms energy: -50.236264 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: 1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -97.423685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.423685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.423685 (E_RNA) where: Base-Base interactions energy: -46.972 where: short stacking energy: -28.018 Base-Backbone interact. energy: -1.473 local terms energy: -48.978420 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.043 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: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -96.812099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.812099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.812099 (E_RNA) where: Base-Base interactions energy: -55.656 where: short stacking energy: -28.821 Base-Backbone interact. energy: -0.629 local terms energy: -40.526575 where: bonds (distance) C4'-P energy: -7.101 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: 0.722 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: 47 Temperature: 0.900000 Total energy: -308.939113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.939113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.939113 (E_RNA) where: Base-Base interactions energy: -213.688 where: short stacking energy: -89.556 Base-Backbone interact. energy: -0.096 local terms energy: -95.154460 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -250.477222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.477222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.477222 (E_RNA) where: Base-Base interactions energy: -160.511 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.219 local terms energy: -89.746581 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -244.206743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.206743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.206743 (E_RNA) where: Base-Base interactions energy: -151.914 where: short stacking energy: -71.605 Base-Backbone interact. energy: -0.261 local terms energy: -92.032212 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -239.779793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.779793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.779793 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -63.560 Base-Backbone interact. energy: 0.550 local terms energy: -81.783040 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -204.603558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.603558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.603558 (E_RNA) where: Base-Base interactions energy: -120.767 where: short stacking energy: -63.291 Base-Backbone interact. energy: -0.087 local terms energy: -83.749606 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -136.296674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.296674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.296674 (E_RNA) where: Base-Base interactions energy: -75.204 where: short stacking energy: -40.859 Base-Backbone interact. energy: -0.196 local terms energy: -60.896788 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -207.828166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.828166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.828166 (E_RNA) where: Base-Base interactions energy: -140.156 where: short stacking energy: -71.624 Base-Backbone interact. energy: -0.713 local terms energy: -66.958945 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -12.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -95.442892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.442892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.442892 (E_RNA) where: Base-Base interactions energy: -45.179 where: short stacking energy: -34.230 Base-Backbone interact. energy: -0.214 local terms energy: -50.049922 where: bonds (distance) C4'-P energy: -8.598 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -8.337 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -97.038184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.038184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.038184 (E_RNA) where: Base-Base interactions energy: -36.232 where: short stacking energy: -33.053 Base-Backbone interact. energy: -0.049 local terms energy: -60.756875 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -90.209711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.209711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.209711 (E_RNA) where: Base-Base interactions energy: -35.658 where: short stacking energy: -27.179 Base-Backbone interact. energy: -0.254 local terms energy: -54.297693 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -308.354263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.354263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.354263 (E_RNA) where: Base-Base interactions energy: -213.778 where: short stacking energy: -90.247 Base-Backbone interact. energy: -0.805 local terms energy: -93.771219 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -29.016 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: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -245.669482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.669482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.669482 (E_RNA) where: Base-Base interactions energy: -164.272 where: short stacking energy: -78.008 Base-Backbone interact. energy: 0.434 local terms energy: -81.831040 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -230.140360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.140360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.140360 (E_RNA) where: Base-Base interactions energy: -151.115 where: short stacking energy: -73.028 Base-Backbone interact. energy: 0.096 local terms energy: -79.121977 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -231.389932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.389932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.389932 (E_RNA) where: Base-Base interactions energy: -156.769 where: short stacking energy: -65.113 Base-Backbone interact. energy: 1.631 local terms energy: -76.252091 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -196.066912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.066912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.066912 (E_RNA) where: Base-Base interactions energy: -121.398 where: short stacking energy: -56.251 Base-Backbone interact. energy: -0.899 local terms energy: -73.769828 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -163.804155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.804155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.804155 (E_RNA) where: Base-Base interactions energy: -96.781 where: short stacking energy: -49.343 Base-Backbone interact. energy: -0.115 local terms energy: -66.908254 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -11.640 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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -191.134978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.134978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.134978 (E_RNA) where: Base-Base interactions energy: -118.177 where: short stacking energy: -57.369 Base-Backbone interact. energy: 0.093 local terms energy: -73.050968 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -16.542 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: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -114.667355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.667355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.667355 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -28.250 Base-Backbone interact. energy: -0.045 local terms energy: -53.878762 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -106.425699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.425699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.425699 (E_RNA) where: Base-Base interactions energy: -46.426 where: short stacking energy: -42.025 Base-Backbone interact. energy: -0.297 local terms energy: -59.702433 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -7.805 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: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -124.492180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.492180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.492180 (E_RNA) where: Base-Base interactions energy: -72.031 where: short stacking energy: -33.371 Base-Backbone interact. energy: 0.692 local terms energy: -53.152791 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -311.714583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.714583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.714583 (E_RNA) where: Base-Base interactions energy: -216.365 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.044 local terms energy: -95.305431 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -243.254680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.254680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.254680 (E_RNA) where: Base-Base interactions energy: -153.358 where: short stacking energy: -65.843 Base-Backbone interact. energy: -0.444 local terms energy: -89.452768 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -225.738414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.738414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.738414 (E_RNA) where: Base-Base interactions energy: -141.018 where: short stacking energy: -68.149 Base-Backbone interact. energy: -0.078 local terms energy: -84.641743 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -199.743092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.743092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.743092 (E_RNA) where: Base-Base interactions energy: -132.188 where: short stacking energy: -57.901 Base-Backbone interact. energy: -0.836 local terms energy: -66.719345 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -237.242980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.242980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.242980 (E_RNA) where: Base-Base interactions energy: -163.694 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.378 local terms energy: -73.170861 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -15.751 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -214.595020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.595020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.595020 (E_RNA) where: Base-Base interactions energy: -130.911 where: short stacking energy: -55.658 Base-Backbone interact. energy: -0.055 local terms energy: -83.629072 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -125.984923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.984923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.984923 (E_RNA) where: Base-Base interactions energy: -62.349 where: short stacking energy: -27.782 Base-Backbone interact. energy: 0.628 local terms energy: -64.263737 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -131.457951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.457951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.457951 (E_RNA) where: Base-Base interactions energy: -66.960 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.458 local terms energy: -64.040625 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -7.939 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -94.806219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.806219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.806219 (E_RNA) where: Base-Base interactions energy: -50.002 where: short stacking energy: -27.932 Base-Backbone interact. energy: -0.738 local terms energy: -44.066507 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: 3.462 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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -120.341507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.341507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.341507 (E_RNA) where: Base-Base interactions energy: -70.101 where: short stacking energy: -33.045 Base-Backbone interact. energy: -0.763 local terms energy: -49.478039 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -308.207814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.207814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.207814 (E_RNA) where: Base-Base interactions energy: -224.316 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.062 local terms energy: -83.829554 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -3.203 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -244.415489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.415489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.415489 (E_RNA) where: Base-Base interactions energy: -150.283 where: short stacking energy: -77.351 Base-Backbone interact. energy: 0.107 local terms energy: -94.238730 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -22.564 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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -228.537254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.537254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.537254 (E_RNA) where: Base-Base interactions energy: -138.058 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.111 local terms energy: -90.367780 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -205.143365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.143365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.143365 (E_RNA) where: Base-Base interactions energy: -134.974 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.602 local terms energy: -69.567560 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -228.734606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.734606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.734606 (E_RNA) where: Base-Base interactions energy: -156.266 where: short stacking energy: -63.328 Base-Backbone interact. energy: -1.052 local terms energy: -71.416713 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -15.965 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -199.039254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.039254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.039254 (E_RNA) where: Base-Base interactions energy: -124.295 where: short stacking energy: -51.107 Base-Backbone interact. energy: -0.687 local terms energy: -74.058028 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -112.148832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.148832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.148832 (E_RNA) where: Base-Base interactions energy: -50.921 where: short stacking energy: -37.717 Base-Backbone interact. energy: -0.580 local terms energy: -60.647076 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -103.221726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.221726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.221726 (E_RNA) where: Base-Base interactions energy: -38.344 where: short stacking energy: -29.550 Base-Backbone interact. energy: -0.325 local terms energy: -64.552592 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -96.117284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.117284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.117284 (E_RNA) where: Base-Base interactions energy: -35.608 where: short stacking energy: -23.937 Base-Backbone interact. energy: -1.971 local terms energy: -58.538606 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -9.091 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: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -85.503451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.503451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.503451 (E_RNA) where: Base-Base interactions energy: -37.947 where: short stacking energy: -19.330 Base-Backbone interact. energy: -0.331 local terms energy: -47.225467 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -5.867 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: 6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -310.349060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.349060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.349060 (E_RNA) where: Base-Base interactions energy: -216.930 where: short stacking energy: -84.089 Base-Backbone interact. energy: -0.042 local terms energy: -93.376923 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -22.818 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -246.303747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.303747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.303747 (E_RNA) where: Base-Base interactions energy: -158.108 where: short stacking energy: -70.416 Base-Backbone interact. energy: 0.048 local terms energy: -88.244342 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -17.880 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: 51 Temperature: 1.000000 Total energy: -231.257064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.257064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.257064 (E_RNA) where: Base-Base interactions energy: -153.578 where: short stacking energy: -74.756 Base-Backbone interact. energy: -0.239 local terms energy: -77.439269 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -15.725 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -234.941088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.941088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.941088 (E_RNA) where: Base-Base interactions energy: -152.459 where: short stacking energy: -64.287 Base-Backbone interact. energy: -0.349 local terms energy: -82.132882 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -202.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.820412 (E_RNA) where: Base-Base interactions energy: -123.779 where: short stacking energy: -62.021 Base-Backbone interact. energy: 1.703 local terms energy: -80.745028 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -15.617 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -195.439618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.439618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.439618 (E_RNA) where: Base-Base interactions energy: -122.623 where: short stacking energy: -62.336 Base-Backbone interact. energy: -0.131 local terms energy: -72.685981 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -105.828532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.828532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.828532 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -34.963 Base-Backbone interact. energy: -0.240 local terms energy: -65.295851 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -150.825939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.825939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.825939 (E_RNA) where: Base-Base interactions energy: -85.082 where: short stacking energy: -51.606 Base-Backbone interact. energy: -0.203 local terms energy: -65.541237 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -100.242452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.242452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.242452 (E_RNA) where: Base-Base interactions energy: -41.806 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.258 local terms energy: -58.177875 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -99.988555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.988555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.988555 (E_RNA) where: Base-Base interactions energy: -45.255 where: short stacking energy: -23.618 Base-Backbone interact. energy: -0.055 local terms energy: -54.679014 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -300.087705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.087705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.087705 (E_RNA) where: Base-Base interactions energy: -207.519 where: short stacking energy: -83.139 Base-Backbone interact. energy: 2.819 local terms energy: -95.387705 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -235.802402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.802402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.802402 (E_RNA) where: Base-Base interactions energy: -148.472 where: short stacking energy: -78.346 Base-Backbone interact. energy: -0.058 local terms energy: -87.272323 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -247.820197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.820197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.820197 (E_RNA) where: Base-Base interactions energy: -156.090 where: short stacking energy: -63.362 Base-Backbone interact. energy: -0.330 local terms energy: -91.401025 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -18.897 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -233.813823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.813823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.813823 (E_RNA) where: Base-Base interactions energy: -145.767 where: short stacking energy: -71.529 Base-Backbone interact. energy: -0.301 local terms energy: -87.746595 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -157.868347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.868347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.868347 (E_RNA) where: Base-Base interactions energy: -87.268 where: short stacking energy: -46.049 Base-Backbone interact. energy: -0.179 local terms energy: -70.420599 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -16.887 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -210.421197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.421197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.421197 (E_RNA) where: Base-Base interactions energy: -133.768 where: short stacking energy: -73.307 Base-Backbone interact. energy: -0.396 local terms energy: -76.256658 where: bonds (distance) C4'-P energy: -8.841 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -101.489130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.489130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.489130 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -37.308 Base-Backbone interact. energy: -0.126 local terms energy: -63.670801 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -100.999582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.999582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.999582 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -33.599 Base-Backbone interact. energy: 0.317 local terms energy: -67.718084 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -103.426985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.426985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.426985 (E_RNA) where: Base-Base interactions energy: -43.234 where: short stacking energy: -31.225 Base-Backbone interact. energy: -0.144 local terms energy: -60.048865 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -3.782 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -85.941756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.941756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.941756 (E_RNA) where: Base-Base interactions energy: -36.984 where: short stacking energy: -22.977 Base-Backbone interact. energy: -0.408 local terms energy: -48.549995 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -11.232 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: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -308.180309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.180309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.180309 (E_RNA) where: Base-Base interactions energy: -205.138 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.192 local terms energy: -102.850741 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -260.619786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.619786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.619786 (E_RNA) where: Base-Base interactions energy: -173.166 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.401 local terms energy: -87.052594 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -239.858197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.858197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.858197 (E_RNA) where: Base-Base interactions energy: -149.129 where: short stacking energy: -69.357 Base-Backbone interact. energy: 0.467 local terms energy: -91.196107 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -236.638883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.638883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.638883 (E_RNA) where: Base-Base interactions energy: -153.214 where: short stacking energy: -68.599 Base-Backbone interact. energy: -0.001 local terms energy: -83.424683 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -180.380022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.380022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.380022 (E_RNA) where: Base-Base interactions energy: -111.518 where: short stacking energy: -48.807 Base-Backbone interact. energy: -0.631 local terms energy: -68.231209 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -8.801 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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -199.301046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.301046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.301046 (E_RNA) where: Base-Base interactions energy: -123.925 where: short stacking energy: -52.845 Base-Backbone interact. energy: -0.590 local terms energy: -74.785461 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -14.358 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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -123.587658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.587658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.587658 (E_RNA) where: Base-Base interactions energy: -49.174 where: short stacking energy: -28.822 Base-Backbone interact. energy: -0.255 local terms energy: -74.158500 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -96.562026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.562026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.562026 (E_RNA) where: Base-Base interactions energy: -38.182 where: short stacking energy: -34.263 Base-Backbone interact. energy: -1.029 local terms energy: -57.350748 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -105.863981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.863981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.863981 (E_RNA) where: Base-Base interactions energy: -52.282 where: short stacking energy: -47.102 Base-Backbone interact. energy: -0.065 local terms energy: -53.516843 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -3.724 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -105.892887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.892887 (E_RNA) where: Base-Base interactions energy: -37.276 where: short stacking energy: -26.378 Base-Backbone interact. energy: -1.221 local terms energy: -67.396146 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -3.652 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -318.191155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.191155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.191155 (E_RNA) where: Base-Base interactions energy: -215.988 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.018 local terms energy: -102.185608 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -251.509516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.509516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.509516 (E_RNA) where: Base-Base interactions energy: -167.003 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.431 local terms energy: -84.075191 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -223.314660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.314660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.314660 (E_RNA) where: Base-Base interactions energy: -137.068 where: short stacking energy: -62.936 Base-Backbone interact. energy: -0.096 local terms energy: -86.150759 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -215.666752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.666752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.666752 (E_RNA) where: Base-Base interactions energy: -133.662 where: short stacking energy: -59.967 Base-Backbone interact. energy: -0.850 local terms energy: -81.154871 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -17.218 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: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -210.363574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.363574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.363574 (E_RNA) where: Base-Base interactions energy: -134.058 where: short stacking energy: -61.580 Base-Backbone interact. energy: 0.672 local terms energy: -76.977740 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -12.151 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -183.848107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.848107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.848107 (E_RNA) where: Base-Base interactions energy: -108.078 where: short stacking energy: -55.656 Base-Backbone interact. energy: -0.104 local terms energy: -75.666305 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -103.249118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.249118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.249118 (E_RNA) where: Base-Base interactions energy: -40.043 where: short stacking energy: -39.225 Base-Backbone interact. energy: -0.253 local terms energy: -62.952975 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -9.445 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -94.140796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.140796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.140796 (E_RNA) where: Base-Base interactions energy: -42.212 where: short stacking energy: -38.414 Base-Backbone interact. energy: -0.301 local terms energy: -51.626875 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -95.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123177 (E_RNA) where: Base-Base interactions energy: -46.501 where: short stacking energy: -39.788 Base-Backbone interact. energy: -0.346 local terms energy: -48.275650 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -87.981772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.981772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.981772 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -11.477 Base-Backbone interact. energy: -0.310 local terms energy: -48.022342 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -4.724 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: 55 Temperature: 0.900000 Total energy: -304.831826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.831826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.831826 (E_RNA) where: Base-Base interactions energy: -199.722 where: short stacking energy: -86.164 Base-Backbone interact. energy: -0.175 local terms energy: -104.934298 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -249.094510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.094510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.094510 (E_RNA) where: Base-Base interactions energy: -163.907 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.801 local terms energy: -84.386377 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -213.491481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.491481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.491481 (E_RNA) where: Base-Base interactions energy: -131.040 where: short stacking energy: -59.596 Base-Backbone interact. energy: -0.407 local terms energy: -82.045100 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -207.780433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.780433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.780433 (E_RNA) where: Base-Base interactions energy: -121.388 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.002 local terms energy: -86.390420 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -16.705 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -202.082159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.082159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.082159 (E_RNA) where: Base-Base interactions energy: -131.309 where: short stacking energy: -66.959 Base-Backbone interact. energy: -0.074 local terms energy: -70.699679 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -161.452526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.452526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.452526 (E_RNA) where: Base-Base interactions energy: -86.765 where: short stacking energy: -37.862 Base-Backbone interact. energy: -0.238 local terms energy: -74.449971 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -103.630116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.630116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.630116 (E_RNA) where: Base-Base interactions energy: -45.335 where: short stacking energy: -31.797 Base-Backbone interact. energy: 0.652 local terms energy: -58.947089 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -6.996 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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -94.155316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.155316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.155316 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -28.993 Base-Backbone interact. energy: -0.495 local terms energy: -53.124874 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -111.078249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.078249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.078249 (E_RNA) where: Base-Base interactions energy: -58.807 where: short stacking energy: -32.440 Base-Backbone interact. energy: -0.240 local terms energy: -52.031020 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -99.897740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.897740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.897740 (E_RNA) where: Base-Base interactions energy: -61.733 where: short stacking energy: -23.671 Base-Backbone interact. energy: -0.425 local terms energy: -37.739536 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -3.823 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: 1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -304.681624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.681624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.681624 (E_RNA) where: Base-Base interactions energy: -204.792 where: short stacking energy: -81.789 Base-Backbone interact. energy: -0.080 local terms energy: -99.809235 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -28.500 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -243.280258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.280258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.280258 (E_RNA) where: Base-Base interactions energy: -165.083 where: short stacking energy: -66.967 Base-Backbone interact. energy: 0.294 local terms energy: -78.491689 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -228.681023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.681023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.681023 (E_RNA) where: Base-Base interactions energy: -143.116 where: short stacking energy: -71.440 Base-Backbone interact. energy: 0.584 local terms energy: -86.149921 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -220.484492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.484492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.484492 (E_RNA) where: Base-Base interactions energy: -135.419 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.785 local terms energy: -84.280253 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -222.624579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.624579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.624579 (E_RNA) where: Base-Base interactions energy: -142.192 where: short stacking energy: -59.267 Base-Backbone interact. energy: -0.556 local terms energy: -79.876691 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -16.426 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -182.469241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.469241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.469241 (E_RNA) where: Base-Base interactions energy: -112.024 where: short stacking energy: -54.716 Base-Backbone interact. energy: -0.144 local terms energy: -70.300464 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -8.902 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -107.397849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.397849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.397849 (E_RNA) where: Base-Base interactions energy: -42.103 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.142 local terms energy: -65.152044 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -14.393 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -102.338776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.338776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.338776 (E_RNA) where: Base-Base interactions energy: -40.738 where: short stacking energy: -26.937 Base-Backbone interact. energy: -0.197 local terms energy: -61.404511 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -105.438274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.438274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.438274 (E_RNA) where: Base-Base interactions energy: -40.437 where: short stacking energy: -38.519 Base-Backbone interact. energy: -0.130 local terms energy: -64.871703 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -2.735 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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -79.642220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.642220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.642220 (E_RNA) where: Base-Base interactions energy: -26.613 where: short stacking energy: -26.613 Base-Backbone interact. energy: 0.348 local terms energy: -53.376819 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: 5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -308.133921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.133921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.133921 (E_RNA) where: Base-Base interactions energy: -209.461 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.003 local terms energy: -98.669923 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -263.973060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.973060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.973060 (E_RNA) where: Base-Base interactions energy: -179.377 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.823 local terms energy: -83.772331 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -233.174395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.174395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.174395 (E_RNA) where: Base-Base interactions energy: -154.430 where: short stacking energy: -72.585 Base-Backbone interact. energy: -0.871 local terms energy: -77.873992 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -235.570307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.570307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.570307 (E_RNA) where: Base-Base interactions energy: -143.907 where: short stacking energy: -70.175 Base-Backbone interact. energy: -0.030 local terms energy: -91.633246 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -211.994753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.994753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.994753 (E_RNA) where: Base-Base interactions energy: -138.643 where: short stacking energy: -69.950 Base-Backbone interact. energy: 0.548 local terms energy: -73.900626 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -210.747828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.747828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.747828 (E_RNA) where: Base-Base interactions energy: -133.172 where: short stacking energy: -62.774 Base-Backbone interact. energy: 0.053 local terms energy: -77.628374 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -107.974476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.974476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.974476 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.265 local terms energy: -60.879066 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -108.294803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.294803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.294803 (E_RNA) where: Base-Base interactions energy: -58.718 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.191 local terms energy: -49.385497 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -8.798 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: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -94.512431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.512431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.512431 (E_RNA) where: Base-Base interactions energy: -31.809 where: short stacking energy: -30.177 Base-Backbone interact. energy: -0.078 local terms energy: -62.625320 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -10.759 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -101.338761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.338761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.338761 (E_RNA) where: Base-Base interactions energy: -43.066 where: short stacking energy: -25.496 Base-Backbone interact. energy: -0.352 local terms energy: -57.921506 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: 3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -314.011102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.011102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.011102 (E_RNA) where: Base-Base interactions energy: -213.222 where: short stacking energy: -85.339 Base-Backbone interact. energy: -0.006 local terms energy: -100.783703 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -253.663654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.663654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.663654 (E_RNA) where: Base-Base interactions energy: -168.879 where: short stacking energy: -70.507 Base-Backbone interact. energy: -0.408 local terms energy: -84.376187 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -227.788954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.788954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.788954 (E_RNA) where: Base-Base interactions energy: -152.317 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.257 local terms energy: -75.214558 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -231.442985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.442985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.442985 (E_RNA) where: Base-Base interactions energy: -150.232 where: short stacking energy: -74.079 Base-Backbone interact. energy: -1.386 local terms energy: -79.825710 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -215.726127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.726127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.726127 (E_RNA) where: Base-Base interactions energy: -141.763 where: short stacking energy: -62.971 Base-Backbone interact. energy: 0.138 local terms energy: -74.101168 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -196.888250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.888250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.888250 (E_RNA) where: Base-Base interactions energy: -116.756 where: short stacking energy: -58.626 Base-Backbone interact. energy: -0.151 local terms energy: -79.981147 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -135.189850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.189850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.189850 (E_RNA) where: Base-Base interactions energy: -77.008 where: short stacking energy: -37.675 Base-Backbone interact. energy: -1.044 local terms energy: -57.137862 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -8.980 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -109.279677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.279677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.279677 (E_RNA) where: Base-Base interactions energy: -50.246 where: short stacking energy: -23.750 Base-Backbone interact. energy: -0.609 local terms energy: -58.424757 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -97.705188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.705188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.705188 (E_RNA) where: Base-Base interactions energy: -46.013 where: short stacking energy: -35.821 Base-Backbone interact. energy: 0.000 local terms energy: -51.693027 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: 4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -94.749552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.749552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749552 (E_RNA) where: Base-Base interactions energy: -36.897 where: short stacking energy: -28.582 Base-Backbone interact. energy: 0.001 local terms energy: -57.852805 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -10.272 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -299.870343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.870343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.870343 (E_RNA) where: Base-Base interactions energy: -214.660 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.002 local terms energy: -85.208525 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -263.862419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.862419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.862419 (E_RNA) where: Base-Base interactions energy: -183.585 where: short stacking energy: -71.823 Base-Backbone interact. energy: -1.002 local terms energy: -79.275118 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -217.478571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.478571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.478571 (E_RNA) where: Base-Base interactions energy: -130.172 where: short stacking energy: -59.182 Base-Backbone interact. energy: 0.278 local terms energy: -87.584284 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -210.319870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.319870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.319870 (E_RNA) where: Base-Base interactions energy: -142.587 where: short stacking energy: -76.657 Base-Backbone interact. energy: -0.348 local terms energy: -67.385573 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -18.060 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: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -214.965373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.965373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.965373 (E_RNA) where: Base-Base interactions energy: -136.176 where: short stacking energy: -65.292 Base-Backbone interact. energy: -0.122 local terms energy: -78.667280 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -155.098434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.098434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.098434 (E_RNA) where: Base-Base interactions energy: -87.878 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.266 local terms energy: -66.954770 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -189.482570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.482570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.482570 (E_RNA) where: Base-Base interactions energy: -120.455 where: short stacking energy: -68.441 Base-Backbone interact. energy: -0.779 local terms energy: -68.248598 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -123.243039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.243039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.243039 (E_RNA) where: Base-Base interactions energy: -51.577 where: short stacking energy: -30.540 Base-Backbone interact. energy: 0.134 local terms energy: -71.800055 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -115.155021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.155021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.155021 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -28.029 Base-Backbone interact. energy: -0.814 local terms energy: -53.597722 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -96.957938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.957938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.957938 (E_RNA) where: Base-Base interactions energy: -41.915 where: short stacking energy: -29.598 Base-Backbone interact. energy: -0.357 local terms energy: -54.686210 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -9.771 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: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -306.995135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.995135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.995135 (E_RNA) where: Base-Base interactions energy: -210.985 where: short stacking energy: -88.191 Base-Backbone interact. energy: -0.001 local terms energy: -96.008273 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -27.385 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -254.278240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.278240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.278240 (E_RNA) where: Base-Base interactions energy: -174.960 where: short stacking energy: -71.731 Base-Backbone interact. energy: -0.361 local terms energy: -78.957188 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -19.223 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -204.646071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.646071 (E_RNA) where: Base-Base interactions energy: -135.942 where: short stacking energy: -58.639 Base-Backbone interact. energy: -1.206 local terms energy: -67.498157 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -9.632 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -225.556402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.556402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.556402 (E_RNA) where: Base-Base interactions energy: -155.921 where: short stacking energy: -68.679 Base-Backbone interact. energy: -0.247 local terms energy: -69.388418 where: bonds (distance) C4'-P energy: -5.195 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.967 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -206.759301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.759301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.759301 (E_RNA) where: Base-Base interactions energy: -125.262 where: short stacking energy: -58.785 Base-Backbone interact. energy: -0.965 local terms energy: -80.532404 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -159.653045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.653045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.653045 (E_RNA) where: Base-Base interactions energy: -96.139 where: short stacking energy: -41.470 Base-Backbone interact. energy: 0.895 local terms energy: -64.408825 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -2.506 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -188.249693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.249693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.249693 (E_RNA) where: Base-Base interactions energy: -109.164 where: short stacking energy: -56.034 Base-Backbone interact. energy: 1.464 local terms energy: -80.550116 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -91.864920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.864920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.864920 (E_RNA) where: Base-Base interactions energy: -39.628 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.039 local terms energy: -52.197637 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -94.675548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.675548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.675548 (E_RNA) where: Base-Base interactions energy: -41.390 where: short stacking energy: -40.413 Base-Backbone interact. energy: 1.374 local terms energy: -54.660180 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -6.677 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -92.166388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.166388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.166388 (E_RNA) where: Base-Base interactions energy: -39.310 where: short stacking energy: -31.314 Base-Backbone interact. energy: 0.031 local terms energy: -52.887447 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -5.070 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -308.908110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.908110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.908110 (E_RNA) where: Base-Base interactions energy: -213.743 where: short stacking energy: -84.331 Base-Backbone interact. energy: -0.005 local terms energy: -95.160067 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -250.529302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.529302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.529302 (E_RNA) where: Base-Base interactions energy: -168.342 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.664 local terms energy: -81.523612 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -12.539 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -205.934770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.934770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.934770 (E_RNA) where: Base-Base interactions energy: -132.403 where: short stacking energy: -59.119 Base-Backbone interact. energy: -0.132 local terms energy: -73.400270 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -229.748210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.748210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.748210 (E_RNA) where: Base-Base interactions energy: -138.538 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.003 local terms energy: -91.206888 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -199.938857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.938857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.938857 (E_RNA) where: Base-Base interactions energy: -124.454 where: short stacking energy: -62.791 Base-Backbone interact. energy: -0.046 local terms energy: -75.439321 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -178.768524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.768524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.768524 (E_RNA) where: Base-Base interactions energy: -106.213 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.783 local terms energy: -71.772959 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -200.543534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.543534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.543534 (E_RNA) where: Base-Base interactions energy: -136.325 where: short stacking energy: -48.143 Base-Backbone interact. energy: 0.323 local terms energy: -64.541629 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -93.469329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.469329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.469329 (E_RNA) where: Base-Base interactions energy: -29.982 where: short stacking energy: -28.024 Base-Backbone interact. energy: -0.928 local terms energy: -62.558802 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -3.359 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: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -109.636464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.636464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.636464 (E_RNA) where: Base-Base interactions energy: -59.759 where: short stacking energy: -28.938 Base-Backbone interact. energy: -1.897 local terms energy: -47.980240 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: 0.081 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -86.947054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.947054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.947054 (E_RNA) where: Base-Base interactions energy: -39.555 where: short stacking energy: -35.232 Base-Backbone interact. energy: -0.210 local terms energy: -47.182055 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -308.351013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.351013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.351013 (E_RNA) where: Base-Base interactions energy: -205.612 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.157 local terms energy: -102.581383 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -245.726142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.726142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.726142 (E_RNA) where: Base-Base interactions energy: -174.351 where: short stacking energy: -60.256 Base-Backbone interact. energy: -0.910 local terms energy: -70.465143 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -241.300471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.300471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.300471 (E_RNA) where: Base-Base interactions energy: -150.771 where: short stacking energy: -77.429 Base-Backbone interact. energy: -0.062 local terms energy: -90.467854 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -223.652344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.652344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.652344 (E_RNA) where: Base-Base interactions energy: -135.316 where: short stacking energy: -65.711 Base-Backbone interact. energy: -0.114 local terms energy: -88.222979 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -13.179 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -207.613495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.613495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.613495 (E_RNA) where: Base-Base interactions energy: -135.462 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.203 local terms energy: -71.948924 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -14.388 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -170.234668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.234668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.234668 (E_RNA) where: Base-Base interactions energy: -96.309 where: short stacking energy: -49.670 Base-Backbone interact. energy: -0.279 local terms energy: -73.646099 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -11.608 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -194.295592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.295592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.295592 (E_RNA) where: Base-Base interactions energy: -131.719 where: short stacking energy: -58.285 Base-Backbone interact. energy: -0.247 local terms energy: -62.329043 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -11.744 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -108.073299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.073299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.073299 (E_RNA) where: Base-Base interactions energy: -48.098 where: short stacking energy: -28.992 Base-Backbone interact. energy: -0.050 local terms energy: -59.926255 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -9.898 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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -83.119486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.119486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.119486 (E_RNA) where: Base-Base interactions energy: -24.783 where: short stacking energy: -24.611 Base-Backbone interact. energy: -0.467 local terms energy: -57.869997 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: 1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -89.598263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.598263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.598263 (E_RNA) where: Base-Base interactions energy: -25.652 where: short stacking energy: -25.652 Base-Backbone interact. energy: -0.302 local terms energy: -63.644216 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -302.368333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.368333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.368333 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -91.005 Base-Backbone interact. energy: -0.069 local terms energy: -95.085853 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -237.829841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.829841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.829841 (E_RNA) where: Base-Base interactions energy: -152.120 where: short stacking energy: -75.157 Base-Backbone interact. energy: -0.103 local terms energy: -85.607488 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -241.078018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.078018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.078018 (E_RNA) where: Base-Base interactions energy: -166.768 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.708 local terms energy: -73.602182 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -13.119 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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -224.754886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.754886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.754886 (E_RNA) where: Base-Base interactions energy: -142.554 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.035 local terms energy: -82.166311 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -19.107 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: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -238.209828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.209828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.209828 (E_RNA) where: Base-Base interactions energy: -151.924 where: short stacking energy: -83.019 Base-Backbone interact. energy: -0.307 local terms energy: -85.979018 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -211.557580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.557580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.557580 (E_RNA) where: Base-Base interactions energy: -139.692 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.124 local terms energy: -71.742065 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -18.039 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: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -201.635562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.635562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.635562 (E_RNA) where: Base-Base interactions energy: -128.641 where: short stacking energy: -48.734 Base-Backbone interact. energy: -0.471 local terms energy: -72.522995 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -10.899 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -106.185767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.185767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.185767 (E_RNA) where: Base-Base interactions energy: -46.479 where: short stacking energy: -45.611 Base-Backbone interact. energy: -0.096 local terms energy: -59.610819 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -9.934 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: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -90.642543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.642543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.642543 (E_RNA) where: Base-Base interactions energy: -22.043 where: short stacking energy: -14.721 Base-Backbone interact. energy: -0.226 local terms energy: -68.373777 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -106.423789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.423789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.423789 (E_RNA) where: Base-Base interactions energy: -44.832 where: short stacking energy: -37.045 Base-Backbone interact. energy: -0.108 local terms energy: -61.483315 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -304.294603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.294603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.294603 (E_RNA) where: Base-Base interactions energy: -206.372 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.175 local terms energy: -97.747800 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -27.705 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -244.646291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.646291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.646291 (E_RNA) where: Base-Base interactions energy: -157.509 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.686 local terms energy: -86.451728 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -235.611035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.611035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.611035 (E_RNA) where: Base-Base interactions energy: -161.817 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.368 local terms energy: -73.426593 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -218.714102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.714102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.714102 (E_RNA) where: Base-Base interactions energy: -138.128 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.004 local terms energy: -80.581947 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -21.718 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -225.827306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.827306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.827306 (E_RNA) where: Base-Base interactions energy: -134.594 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.425 local terms energy: -90.808978 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -17.621 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -219.888341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.888341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.888341 (E_RNA) where: Base-Base interactions energy: -155.988 where: short stacking energy: -62.923 Base-Backbone interact. energy: -1.649 local terms energy: -62.251432 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -14.925 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -202.043809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.043809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.043809 (E_RNA) where: Base-Base interactions energy: -126.946 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.341 local terms energy: -74.756843 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -121.208414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.208414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.208414 (E_RNA) where: Base-Base interactions energy: -63.072 where: short stacking energy: -34.148 Base-Backbone interact. energy: -0.312 local terms energy: -57.823559 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -93.353331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.353331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.353331 (E_RNA) where: Base-Base interactions energy: -36.351 where: short stacking energy: -32.441 Base-Backbone interact. energy: -0.049 local terms energy: -56.952952 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -90.749153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.749153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.749153 (E_RNA) where: Base-Base interactions energy: -44.328 where: short stacking energy: -30.733 Base-Backbone interact. energy: -0.369 local terms energy: -46.052165 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -5.608 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -3.349 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: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -300.998427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.998427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.998427 (E_RNA) where: Base-Base interactions energy: -200.300 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.471 local terms energy: -100.227541 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -253.799687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.799687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.799687 (E_RNA) where: Base-Base interactions energy: -175.108 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.483 local terms energy: -78.209014 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -238.981788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.981788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.981788 (E_RNA) where: Base-Base interactions energy: -154.022 where: short stacking energy: -72.406 Base-Backbone interact. energy: 0.261 local terms energy: -85.221383 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -225.016965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.016965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.016965 (E_RNA) where: Base-Base interactions energy: -139.768 where: short stacking energy: -72.557 Base-Backbone interact. energy: -0.727 local terms energy: -84.521967 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -203.358092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.358092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.358092 (E_RNA) where: Base-Base interactions energy: -136.127 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.040 local terms energy: -67.191144 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: 2.213 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -236.891193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.891193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.891193 (E_RNA) where: Base-Base interactions energy: -158.969 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.054 local terms energy: -77.867928 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -171.174027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.174027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.174027 (E_RNA) where: Base-Base interactions energy: -91.984 where: short stacking energy: -48.109 Base-Backbone interact. energy: -0.334 local terms energy: -78.855695 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -15.103 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: 65 Temperature: 1.250000 Total energy: -115.544512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.544512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.544512 (E_RNA) where: Base-Base interactions energy: -67.401 where: short stacking energy: -40.534 Base-Backbone interact. energy: 0.497 local terms energy: -48.639754 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -9.297 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -8.650 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -94.709641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.709641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.709641 (E_RNA) where: Base-Base interactions energy: -39.042 where: short stacking energy: -38.815 Base-Backbone interact. energy: -0.171 local terms energy: -55.496716 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -87.214910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.214910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.214910 (E_RNA) where: Base-Base interactions energy: -32.792 where: short stacking energy: -22.727 Base-Backbone interact. energy: -1.628 local terms energy: -52.795140 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: 1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -303.028518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.028518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.028518 (E_RNA) where: Base-Base interactions energy: -208.574 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.046 local terms energy: -94.408686 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -256.398691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.398691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.398691 (E_RNA) where: Base-Base interactions energy: -172.707 where: short stacking energy: -69.883 Base-Backbone interact. energy: -1.097 local terms energy: -82.594246 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -237.087595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.087595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.087595 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.800 local terms energy: -84.629114 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -228.244666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.244666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.244666 (E_RNA) where: Base-Base interactions energy: -139.170 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.051 local terms energy: -89.022786 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -22.738 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -255.172922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.172922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.172922 (E_RNA) where: Base-Base interactions energy: -179.431 where: short stacking energy: -81.610 Base-Backbone interact. energy: -0.594 local terms energy: -75.147865 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -10.386 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -23.009 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -217.442250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.442250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.442250 (E_RNA) where: Base-Base interactions energy: -132.078 where: short stacking energy: -73.458 Base-Backbone interact. energy: -0.054 local terms energy: -85.309710 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -157.101982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.101982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.101982 (E_RNA) where: Base-Base interactions energy: -102.447 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.708 local terms energy: -53.946759 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -119.360518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.360518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.360518 (E_RNA) where: Base-Base interactions energy: -53.025 where: short stacking energy: -39.876 Base-Backbone interact. energy: 2.557 local terms energy: -68.892910 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -90.109942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.109942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.109942 (E_RNA) where: Base-Base interactions energy: -36.125 where: short stacking energy: -31.997 Base-Backbone interact. energy: -0.178 local terms energy: -53.807341 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -7.964 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: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -95.866295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.866295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.866295 (E_RNA) where: Base-Base interactions energy: -42.384 where: short stacking energy: -40.384 Base-Backbone interact. energy: -0.157 local terms energy: -53.325034 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -8.301 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: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -310.201331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.201331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.201331 (E_RNA) where: Base-Base interactions energy: -219.058 where: short stacking energy: -86.099 Base-Backbone interact. energy: -0.099 local terms energy: -91.043952 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -239.038322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.038322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.038322 (E_RNA) where: Base-Base interactions energy: -156.587 where: short stacking energy: -76.354 Base-Backbone interact. energy: 0.011 local terms energy: -82.462891 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -15.968 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -256.309333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.309333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.309333 (E_RNA) where: Base-Base interactions energy: -180.589 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.564 local terms energy: -75.155880 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -254.656166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.656166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.656166 (E_RNA) where: Base-Base interactions energy: -177.202 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.189 local terms energy: -77.265357 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -210.337610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.337610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.337610 (E_RNA) where: Base-Base interactions energy: -132.829 where: short stacking energy: -60.629 Base-Backbone interact. energy: -0.115 local terms energy: -77.392988 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -16.098 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: 67 Temperature: 1.150000 Total energy: -203.606583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.606583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.606583 (E_RNA) where: Base-Base interactions energy: -121.236 where: short stacking energy: -53.108 Base-Backbone interact. energy: 0.053 local terms energy: -82.424205 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -13.454 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: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -174.040103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.040103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.040103 (E_RNA) where: Base-Base interactions energy: -110.850 where: short stacking energy: -44.977 Base-Backbone interact. energy: 0.889 local terms energy: -64.079993 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -123.759732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.759732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.759732 (E_RNA) where: Base-Base interactions energy: -56.535 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.269 local terms energy: -66.956487 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -113.620675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.620675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.620675 (E_RNA) where: Base-Base interactions energy: -55.887 where: short stacking energy: -30.352 Base-Backbone interact. energy: -0.395 local terms energy: -57.338814 where: bonds (distance) C4'-P energy: -5.017 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -89.189597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.189597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.189597 (E_RNA) where: Base-Base interactions energy: -33.198 where: short stacking energy: -26.668 Base-Backbone interact. energy: -0.053 local terms energy: -55.938931 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -10.043 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: 68 Temperature: 0.900000 Total energy: -296.132118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.132118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.132118 (E_RNA) where: Base-Base interactions energy: -200.554 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.014 local terms energy: -95.563923 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -245.878191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.878191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.878191 (E_RNA) where: Base-Base interactions energy: -166.389 where: short stacking energy: -70.587 Base-Backbone interact. energy: 0.145 local terms energy: -79.634497 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -259.220254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.220254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.220254 (E_RNA) where: Base-Base interactions energy: -172.847 where: short stacking energy: -73.563 Base-Backbone interact. energy: -0.043 local terms energy: -86.329760 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -21.646 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -233.266445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.266445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.266445 (E_RNA) where: Base-Base interactions energy: -155.013 where: short stacking energy: -63.684 Base-Backbone interact. energy: -0.596 local terms energy: -77.657563 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -213.641994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.641994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.641994 (E_RNA) where: Base-Base interactions energy: -142.146 where: short stacking energy: -63.269 Base-Backbone interact. energy: -0.257 local terms energy: -71.239178 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -200.435663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.435663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.435663 (E_RNA) where: Base-Base interactions energy: -122.126 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.232 local terms energy: -78.077788 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -135.545428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.545428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.545428 (E_RNA) where: Base-Base interactions energy: -83.050 where: short stacking energy: -40.795 Base-Backbone interact. energy: 2.239 local terms energy: -54.734165 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -148.424654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.424654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.424654 (E_RNA) where: Base-Base interactions energy: -84.446 where: short stacking energy: -49.048 Base-Backbone interact. energy: 0.624 local terms energy: -64.603082 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -4.215 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -107.480664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.480664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.480664 (E_RNA) where: Base-Base interactions energy: -46.950 where: short stacking energy: -33.729 Base-Backbone interact. energy: -0.129 local terms energy: -60.401719 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -8.399 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -2.262 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -102.112039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.112039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.112039 (E_RNA) where: Base-Base interactions energy: -33.597 where: short stacking energy: -19.395 Base-Backbone interact. energy: -0.077 local terms energy: -68.438250 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -2.353 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -305.643308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.643308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.643308 (E_RNA) where: Base-Base interactions energy: -210.045 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.101 local terms energy: -95.497746 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -26.621 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -272.793200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.793200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.793200 (E_RNA) where: Base-Base interactions energy: -179.110 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.057 local terms energy: -93.626034 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -217.930670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.930670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.930670 (E_RNA) where: Base-Base interactions energy: -145.494 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.269 local terms energy: -72.166935 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -15.823 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: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -241.784272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.784272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.784272 (E_RNA) where: Base-Base interactions energy: -168.843 where: short stacking energy: -59.632 Base-Backbone interact. energy: -0.393 local terms energy: -72.548288 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -2.372 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -209.102166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.102166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.102166 (E_RNA) where: Base-Base interactions energy: -125.918 where: short stacking energy: -53.976 Base-Backbone interact. energy: 1.337 local terms energy: -84.521223 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -206.266426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.266426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.266426 (E_RNA) where: Base-Base interactions energy: -132.942 where: short stacking energy: -63.228 Base-Backbone interact. energy: -0.045 local terms energy: -73.279596 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -109.933499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.933499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.933499 (E_RNA) where: Base-Base interactions energy: -44.383 where: short stacking energy: -39.893 Base-Backbone interact. energy: -0.180 local terms energy: -65.370511 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -105.786936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.786936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.786936 (E_RNA) where: Base-Base interactions energy: -45.910 where: short stacking energy: -39.804 Base-Backbone interact. energy: -0.281 local terms energy: -59.595623 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -16.149 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -148.394788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.394788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.394788 (E_RNA) where: Base-Base interactions energy: -84.727 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.317 local terms energy: -63.351004 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -11.074 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -105.953042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.953042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.953042 (E_RNA) where: Base-Base interactions energy: -48.865 where: short stacking energy: -28.684 Base-Backbone interact. energy: 2.040 local terms energy: -59.127673 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 1.019 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -303.463033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.463033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.463033 (E_RNA) where: Base-Base interactions energy: -210.800 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.075 local terms energy: -92.587140 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -257.477136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.477136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.477136 (E_RNA) where: Base-Base interactions energy: -172.798 where: short stacking energy: -79.755 Base-Backbone interact. energy: -0.196 local terms energy: -84.483117 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -24.447 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -247.328153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.328153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.328153 (E_RNA) where: Base-Base interactions energy: -163.983 where: short stacking energy: -57.065 Base-Backbone interact. energy: -1.163 local terms energy: -82.182874 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -10.884 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: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -226.264865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.264865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.264865 (E_RNA) where: Base-Base interactions energy: -139.120 where: short stacking energy: -72.167 Base-Backbone interact. energy: 0.067 local terms energy: -87.212185 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -214.283645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.283645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.283645 (E_RNA) where: Base-Base interactions energy: -135.288 where: short stacking energy: -62.656 Base-Backbone interact. energy: -0.114 local terms energy: -78.881755 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -199.757242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.757242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.757242 (E_RNA) where: Base-Base interactions energy: -120.740 where: short stacking energy: -58.633 Base-Backbone interact. energy: -0.529 local terms energy: -78.488359 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -103.650092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.650092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.650092 (E_RNA) where: Base-Base interactions energy: -40.148 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.200 local terms energy: -63.301877 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -11.398 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: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -106.359006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.359006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.359006 (E_RNA) where: Base-Base interactions energy: -38.926 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.290 local terms energy: -67.143162 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -145.822014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.822014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.822014 (E_RNA) where: Base-Base interactions energy: -81.588 where: short stacking energy: -39.809 Base-Backbone interact. energy: -0.244 local terms energy: -63.989864 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -89.675719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.675719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.675719 (E_RNA) where: Base-Base interactions energy: -27.221 where: short stacking energy: -25.309 Base-Backbone interact. energy: -0.241 local terms energy: -62.214409 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -306.666045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.666045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.666045 (E_RNA) where: Base-Base interactions energy: -210.211 where: short stacking energy: -80.820 Base-Backbone interact. energy: -0.106 local terms energy: -96.349109 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -26.055 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -266.842918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.842918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.842918 (E_RNA) where: Base-Base interactions energy: -176.076 where: short stacking energy: -78.714 Base-Backbone interact. energy: -0.012 local terms energy: -90.754922 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -254.096763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.096763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.096763 (E_RNA) where: Base-Base interactions energy: -178.106 where: short stacking energy: -56.229 Base-Backbone interact. energy: -1.782 local terms energy: -74.208718 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -242.863604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.863604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.863604 (E_RNA) where: Base-Base interactions energy: -148.544 where: short stacking energy: -75.442 Base-Backbone interact. energy: -1.604 local terms energy: -92.715656 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -22.738 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -217.429765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.429765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.429765 (E_RNA) where: Base-Base interactions energy: -144.617 where: short stacking energy: -68.839 Base-Backbone interact. energy: -0.913 local terms energy: -71.899950 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -221.090957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.090957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.090957 (E_RNA) where: Base-Base interactions energy: -137.903 where: short stacking energy: -63.276 Base-Backbone interact. energy: -0.169 local terms energy: -83.018251 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -103.479440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.479440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.479440 (E_RNA) where: Base-Base interactions energy: -34.173 where: short stacking energy: -31.686 Base-Backbone interact. energy: -0.300 local terms energy: -69.005909 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -152.394816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.394816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.394816 (E_RNA) where: Base-Base interactions energy: -83.240 where: short stacking energy: -47.327 Base-Backbone interact. energy: -0.070 local terms energy: -69.085497 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -96.728180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.728180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.728180 (E_RNA) where: Base-Base interactions energy: -35.111 where: short stacking energy: -31.433 Base-Backbone interact. energy: -0.368 local terms energy: -61.248964 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -94.400794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.400794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.400794 (E_RNA) where: Base-Base interactions energy: -33.688 where: short stacking energy: -30.056 Base-Backbone interact. energy: 0.577 local terms energy: -61.289033 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -307.543539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.543539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.543539 (E_RNA) where: Base-Base interactions energy: -213.599 where: short stacking energy: -95.236 Base-Backbone interact. energy: -0.002 local terms energy: -93.942527 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -28.992 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: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -271.402263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.402263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.402263 (E_RNA) where: Base-Base interactions energy: -178.962 where: short stacking energy: -76.586 Base-Backbone interact. energy: -0.200 local terms energy: -92.240524 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -248.877147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.877147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.877147 (E_RNA) where: Base-Base interactions energy: -162.533 where: short stacking energy: -75.218 Base-Backbone interact. energy: -0.209 local terms energy: -86.134888 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -19.533 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -235.563045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.563045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.563045 (E_RNA) where: Base-Base interactions energy: -165.904 where: short stacking energy: -58.910 Base-Backbone interact. energy: -0.394 local terms energy: -69.265678 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -219.142121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.142121 (E_RNA) where: Base-Base interactions energy: -135.291 where: short stacking energy: -66.726 Base-Backbone interact. energy: -0.332 local terms energy: -83.518999 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -216.203117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.203117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.203117 (E_RNA) where: Base-Base interactions energy: -123.758 where: short stacking energy: -61.097 Base-Backbone interact. energy: -0.096 local terms energy: -92.348442 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -171.269631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.269631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.269631 (E_RNA) where: Base-Base interactions energy: -105.198 where: short stacking energy: -45.657 Base-Backbone interact. energy: -0.111 local terms energy: -65.960605 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -96.745499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.745499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.745499 (E_RNA) where: Base-Base interactions energy: -42.649 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.713 local terms energy: -53.383729 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -97.157533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.157533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.157533 (E_RNA) where: Base-Base interactions energy: -37.230 where: short stacking energy: -29.424 Base-Backbone interact. energy: 0.592 local terms energy: -60.519737 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -3.136 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: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -85.098490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.098490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.098490 (E_RNA) where: Base-Base interactions energy: -34.973 where: short stacking energy: -20.206 Base-Backbone interact. energy: -0.378 local terms energy: -49.747353 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: 1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -307.260953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.260953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.260953 (E_RNA) where: Base-Base interactions energy: -212.661 where: short stacking energy: -93.158 Base-Backbone interact. energy: 0.223 local terms energy: -94.822833 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -26.378 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -273.258775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.258775 (E_RNA) where: Base-Base interactions energy: -178.780 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.014 local terms energy: -94.464775 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -249.456751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.456751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.456751 (E_RNA) where: Base-Base interactions energy: -173.168 where: short stacking energy: -75.074 Base-Backbone interact. energy: 0.471 local terms energy: -76.760054 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -237.614693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.614693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614693 (E_RNA) where: Base-Base interactions energy: -152.742 where: short stacking energy: -72.689 Base-Backbone interact. energy: -0.058 local terms energy: -84.814602 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -220.625190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.625190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.625190 (E_RNA) where: Base-Base interactions energy: -143.710 where: short stacking energy: -56.153 Base-Backbone interact. energy: -0.565 local terms energy: -76.350085 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -170.329936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.329936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.329936 (E_RNA) where: Base-Base interactions energy: -99.416 where: short stacking energy: -42.958 Base-Backbone interact. energy: -0.260 local terms energy: -70.653841 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -13.703 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -202.458306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.458306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.458306 (E_RNA) where: Base-Base interactions energy: -125.776 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.117 local terms energy: -76.565059 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -9.839 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -102.323950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.323950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.323950 (E_RNA) where: Base-Base interactions energy: -45.441 where: short stacking energy: -42.703 Base-Backbone interact. energy: -0.061 local terms energy: -56.821626 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -9.568 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -89.737046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.737046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.737046 (E_RNA) where: Base-Base interactions energy: -25.737 where: short stacking energy: -22.370 Base-Backbone interact. energy: -0.126 local terms energy: -63.874725 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -85.738511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.738511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.738511 (E_RNA) where: Base-Base interactions energy: -35.801 where: short stacking energy: -31.531 Base-Backbone interact. energy: 5.191 local terms energy: -55.127793 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -311.746521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.746521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.746521 (E_RNA) where: Base-Base interactions energy: -210.235 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.455 local terms energy: -101.056439 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -284.281521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.281521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.281521 (E_RNA) where: Base-Base interactions energy: -183.029 where: short stacking energy: -85.678 Base-Backbone interact. energy: -0.395 local terms energy: -100.858053 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -233.588174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.588174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.588174 (E_RNA) where: Base-Base interactions energy: -142.593 where: short stacking energy: -74.146 Base-Backbone interact. energy: -0.012 local terms energy: -90.983685 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -233.922488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.922488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.922488 (E_RNA) where: Base-Base interactions energy: -146.125 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.107 local terms energy: -87.690660 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -17.642 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -233.751826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.751826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.751826 (E_RNA) where: Base-Base interactions energy: -154.459 where: short stacking energy: -58.086 Base-Backbone interact. energy: 0.173 local terms energy: -79.466398 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -154.578025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.578025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.578025 (E_RNA) where: Base-Base interactions energy: -77.692 where: short stacking energy: -53.048 Base-Backbone interact. energy: -0.135 local terms energy: -76.751006 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -15.245 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: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -196.469532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.469532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.469532 (E_RNA) where: Base-Base interactions energy: -113.770 where: short stacking energy: -63.617 Base-Backbone interact. energy: -0.044 local terms energy: -82.655437 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -105.791202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.791202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.791202 (E_RNA) where: Base-Base interactions energy: -39.907 where: short stacking energy: -39.907 Base-Backbone interact. energy: 1.615 local terms energy: -67.498819 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -91.193526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.193526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.193526 (E_RNA) where: Base-Base interactions energy: -45.993 where: short stacking energy: -41.578 Base-Backbone interact. energy: -0.447 local terms energy: -44.754107 where: bonds (distance) C4'-P energy: -4.180 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: 0.674 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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -89.174322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.174322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.174322 (E_RNA) where: Base-Base interactions energy: -35.894 where: short stacking energy: -26.845 Base-Backbone interact. energy: -0.351 local terms energy: -52.929508 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -10.209 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -9.385 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: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -304.239255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.239255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.239255 (E_RNA) where: Base-Base interactions energy: -210.768 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.013 local terms energy: -93.457842 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -273.375619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.375619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.375619 (E_RNA) where: Base-Base interactions energy: -182.433 where: short stacking energy: -77.148 Base-Backbone interact. energy: -0.002 local terms energy: -90.940774 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -26.033 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -229.836556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.836556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.836556 (E_RNA) where: Base-Base interactions energy: -142.304 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.002 local terms energy: -87.529855 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -22.190 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -246.237115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.237115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.237115 (E_RNA) where: Base-Base interactions energy: -178.773 where: short stacking energy: -68.346 Base-Backbone interact. energy: -0.281 local terms energy: -67.183416 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: 0.085 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -218.085982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.085982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.085982 (E_RNA) where: Base-Base interactions energy: -137.064 where: short stacking energy: -63.335 Base-Backbone interact. energy: -0.072 local terms energy: -80.950210 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -213.860432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.860432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.860432 (E_RNA) where: Base-Base interactions energy: -136.489 where: short stacking energy: -58.792 Base-Backbone interact. energy: -0.096 local terms energy: -77.275607 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -8.358 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -139.767812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.767812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.767812 (E_RNA) where: Base-Base interactions energy: -80.773 where: short stacking energy: -45.544 Base-Backbone interact. energy: -0.332 local terms energy: -58.663127 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -99.203476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.203476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.203476 (E_RNA) where: Base-Base interactions energy: -44.250 where: short stacking energy: -28.590 Base-Backbone interact. energy: -0.106 local terms energy: -54.847742 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -99.503346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.503346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.503346 (E_RNA) where: Base-Base interactions energy: -36.334 where: short stacking energy: -35.584 Base-Backbone interact. energy: 2.926 local terms energy: -66.095196 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -88.317386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.317386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.317386 (E_RNA) where: Base-Base interactions energy: -36.069 where: short stacking energy: -31.807 Base-Backbone interact. energy: -0.213 local terms energy: -52.035310 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -308.129841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.129841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129841 (E_RNA) where: Base-Base interactions energy: -208.311 where: short stacking energy: -85.292 Base-Backbone interact. energy: -0.061 local terms energy: -99.757486 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -287.420002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.420002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.420002 (E_RNA) where: Base-Base interactions energy: -190.287 where: short stacking energy: -86.768 Base-Backbone interact. energy: -0.006 local terms energy: -97.126342 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -24.220 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -256.666075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.666075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.666075 (E_RNA) where: Base-Base interactions energy: -172.544 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.280 local terms energy: -83.842012 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -17.486 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: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -229.249196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.249196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.249196 (E_RNA) where: Base-Base interactions energy: -138.022 where: short stacking energy: -69.140 Base-Backbone interact. energy: -0.001 local terms energy: -91.226345 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -21.333 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -211.766267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.766267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.766267 (E_RNA) where: Base-Base interactions energy: -131.706 where: short stacking energy: -67.862 Base-Backbone interact. energy: -0.065 local terms energy: -79.994927 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -215.028633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.028633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.028633 (E_RNA) where: Base-Base interactions energy: -136.826 where: short stacking energy: -65.161 Base-Backbone interact. energy: -0.046 local terms energy: -78.156858 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -173.459857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.459857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.459857 (E_RNA) where: Base-Base interactions energy: -103.634 where: short stacking energy: -60.038 Base-Backbone interact. energy: -0.005 local terms energy: -69.821234 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -105.450888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.450888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.450888 (E_RNA) where: Base-Base interactions energy: -38.854 where: short stacking energy: -36.565 Base-Backbone interact. energy: -0.014 local terms energy: -66.583248 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -9.717 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: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -151.097822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.097822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.097822 (E_RNA) where: Base-Base interactions energy: -78.526 where: short stacking energy: -46.768 Base-Backbone interact. energy: -0.180 local terms energy: -72.392482 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -93.899850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.899850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.899850 (E_RNA) where: Base-Base interactions energy: -44.273 where: short stacking energy: -44.273 Base-Backbone interact. energy: -0.163 local terms energy: -49.463859 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -306.745225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.745225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.745225 (E_RNA) where: Base-Base interactions energy: -206.054 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.184 local terms energy: -100.507378 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -297.054776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.054776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.054776 (E_RNA) where: Base-Base interactions energy: -200.452 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.006 local terms energy: -96.597056 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -254.108916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.108916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.108916 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -68.670 Base-Backbone interact. energy: 0.185 local terms energy: -80.894807 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -232.817740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.817740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.817740 (E_RNA) where: Base-Base interactions energy: -153.756 where: short stacking energy: -64.699 Base-Backbone interact. energy: -0.642 local terms energy: -78.419123 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -18.123 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -234.791683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.791683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.791683 (E_RNA) where: Base-Base interactions energy: -140.826 where: short stacking energy: -70.490 Base-Backbone interact. energy: -0.295 local terms energy: -93.670391 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -21.887 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -202.742126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.742126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.742126 (E_RNA) where: Base-Base interactions energy: -129.304 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.508 local terms energy: -72.930424 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -131.210380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.210380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.210380 (E_RNA) where: Base-Base interactions energy: -68.701 where: short stacking energy: -32.632 Base-Backbone interact. energy: -0.196 local terms energy: -62.313794 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -4.966 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -162.377617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.377617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.377617 (E_RNA) where: Base-Base interactions energy: -91.666 where: short stacking energy: -53.638 Base-Backbone interact. energy: 0.025 local terms energy: -70.737166 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -100.099977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.099977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.099977 (E_RNA) where: Base-Base interactions energy: -33.298 where: short stacking energy: -31.741 Base-Backbone interact. energy: -0.211 local terms energy: -66.591276 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -94.919058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.919058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.919058 (E_RNA) where: Base-Base interactions energy: -34.147 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.147 local terms energy: -60.624409 where: bonds (distance) C4'-P energy: -9.219 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -4.639 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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -310.275688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.275688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.275688 (E_RNA) where: Base-Base interactions energy: -212.417 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.002 local terms energy: -97.856528 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -299.815554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.815554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.815554 (E_RNA) where: Base-Base interactions energy: -203.324 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.284 local terms energy: -96.207507 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -29.157 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -246.304662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.304662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.304662 (E_RNA) where: Base-Base interactions energy: -174.345 where: short stacking energy: -67.864 Base-Backbone interact. energy: -0.806 local terms energy: -71.153847 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -14.958 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: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -231.557271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.557271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.557271 (E_RNA) where: Base-Base interactions energy: -137.501 where: short stacking energy: -69.717 Base-Backbone interact. energy: -0.045 local terms energy: -94.011184 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -221.242452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.242452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.242452 (E_RNA) where: Base-Base interactions energy: -132.912 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.832 local terms energy: -87.499126 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -212.300468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.300468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.300468 (E_RNA) where: Base-Base interactions energy: -141.320 where: short stacking energy: -66.527 Base-Backbone interact. energy: 1.006 local terms energy: -71.986884 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -13.718 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -143.644779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.644779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.644779 (E_RNA) where: Base-Base interactions energy: -85.768 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.822 local terms energy: -57.054639 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -127.456948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.456948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.456948 (E_RNA) where: Base-Base interactions energy: -63.805 where: short stacking energy: -42.026 Base-Backbone interact. energy: -0.096 local terms energy: -63.555469 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -6.918 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: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -126.074455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.074455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.074455 (E_RNA) where: Base-Base interactions energy: -56.526 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.412 local terms energy: -69.137026 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -12.916 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -91.991578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.991578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.991578 (E_RNA) where: Base-Base interactions energy: -41.360 where: short stacking energy: -27.455 Base-Backbone interact. energy: -1.575 local terms energy: -49.056955 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: 2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -309.361571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.361571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.361571 (E_RNA) where: Base-Base interactions energy: -218.604 where: short stacking energy: -89.966 Base-Backbone interact. energy: -0.019 local terms energy: -90.737968 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -301.124462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.124462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.124462 (E_RNA) where: Base-Base interactions energy: -207.032 where: short stacking energy: -81.937 Base-Backbone interact. energy: -0.100 local terms energy: -93.991891 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -28.539 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -251.619089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.619089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.619089 (E_RNA) where: Base-Base interactions energy: -172.782 where: short stacking energy: -73.558 Base-Backbone interact. energy: -0.574 local terms energy: -78.263443 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -227.357958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.357958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.357958 (E_RNA) where: Base-Base interactions energy: -144.691 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.194 local terms energy: -82.473033 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -220.443327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.443327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.443327 (E_RNA) where: Base-Base interactions energy: -147.419 where: short stacking energy: -62.846 Base-Backbone interact. energy: -0.974 local terms energy: -72.050709 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -16.131 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -205.356820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.356820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.356820 (E_RNA) where: Base-Base interactions energy: -128.065 where: short stacking energy: -67.429 Base-Backbone interact. energy: -0.162 local terms energy: -77.130198 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -190.431854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.431854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.431854 (E_RNA) where: Base-Base interactions energy: -116.671 where: short stacking energy: -53.964 Base-Backbone interact. energy: 2.287 local terms energy: -76.047675 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -103.953055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.953055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.953055 (E_RNA) where: Base-Base interactions energy: -34.823 where: short stacking energy: -31.102 Base-Backbone interact. energy: -0.178 local terms energy: -68.951806 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -99.781896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.781896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.781896 (E_RNA) where: Base-Base interactions energy: -44.834 where: short stacking energy: -28.926 Base-Backbone interact. energy: -1.173 local terms energy: -53.774843 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -84.863306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.863306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.863306 (E_RNA) where: Base-Base interactions energy: -30.422 where: short stacking energy: -25.468 Base-Backbone interact. energy: -0.207 local terms energy: -54.233556 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -307.142570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.142570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.142570 (E_RNA) where: Base-Base interactions energy: -214.596 where: short stacking energy: -87.919 Base-Backbone interact. energy: -0.063 local terms energy: -92.482800 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -305.469693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.469693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.469693 (E_RNA) where: Base-Base interactions energy: -207.284 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.056 local terms energy: -98.129245 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -239.764600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.764600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.764600 (E_RNA) where: Base-Base interactions energy: -153.585 where: short stacking energy: -76.691 Base-Backbone interact. energy: -0.430 local terms energy: -85.749552 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -241.549470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.549470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.549470 (E_RNA) where: Base-Base interactions energy: -169.756 where: short stacking energy: -67.647 Base-Backbone interact. energy: 1.337 local terms energy: -73.130909 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -212.150327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.150327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.150327 (E_RNA) where: Base-Base interactions energy: -135.946 where: short stacking energy: -57.290 Base-Backbone interact. energy: -0.027 local terms energy: -76.177880 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -18.943 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -203.539542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.539542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.539542 (E_RNA) where: Base-Base interactions energy: -128.509 where: short stacking energy: -59.006 Base-Backbone interact. energy: -0.688 local terms energy: -74.342444 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -16.624 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: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -188.378344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.378344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.378344 (E_RNA) where: Base-Base interactions energy: -127.333 where: short stacking energy: -60.163 Base-Backbone interact. energy: 2.180 local terms energy: -63.224817 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -106.006230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.006230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.006230 (E_RNA) where: Base-Base interactions energy: -51.646 where: short stacking energy: -36.221 Base-Backbone interact. energy: 1.252 local terms energy: -55.612823 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -103.928841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.928841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.928841 (E_RNA) where: Base-Base interactions energy: -40.420 where: short stacking energy: -40.331 Base-Backbone interact. energy: -0.116 local terms energy: -63.392664 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -8.604 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: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -102.978561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.978561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.978561 (E_RNA) where: Base-Base interactions energy: -43.748 where: short stacking energy: -26.242 Base-Backbone interact. energy: 0.694 local terms energy: -59.924090 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -6.304 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -304.436099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.436099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.436099 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -81.136 Base-Backbone interact. energy: -0.022 local terms energy: -99.074705 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -304.203438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.203438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.203438 (E_RNA) where: Base-Base interactions energy: -207.743 where: short stacking energy: -81.591 Base-Backbone interact. energy: 0.062 local terms energy: -96.523320 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.934 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: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -234.845503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.845503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.845503 (E_RNA) where: Base-Base interactions energy: -143.822 where: short stacking energy: -74.934 Base-Backbone interact. energy: -0.900 local terms energy: -90.123482 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -19.693 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: 81 Temperature: 1.050000 Total energy: -237.689590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.689590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.689590 (E_RNA) where: Base-Base interactions energy: -161.281 where: short stacking energy: -49.343 Base-Backbone interact. energy: 1.160 local terms energy: -77.568791 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -13.353 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -232.582253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.582253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.582253 (E_RNA) where: Base-Base interactions energy: -148.865 where: short stacking energy: -74.843 Base-Backbone interact. energy: -0.003 local terms energy: -83.714185 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -21.226 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -196.942328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.942328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.942328 (E_RNA) where: Base-Base interactions energy: -125.241 where: short stacking energy: -52.538 Base-Backbone interact. energy: -0.152 local terms energy: -71.548809 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -11.289 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -201.509284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.509284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.509284 (E_RNA) where: Base-Base interactions energy: -120.072 where: short stacking energy: -52.592 Base-Backbone interact. energy: -0.055 local terms energy: -81.382211 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -16.607 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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -125.153928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.153928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.153928 (E_RNA) where: Base-Base interactions energy: -52.817 where: short stacking energy: -48.296 Base-Backbone interact. energy: -0.343 local terms energy: -71.993692 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -96.199643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.199643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.199643 (E_RNA) where: Base-Base interactions energy: -39.044 where: short stacking energy: -28.677 Base-Backbone interact. energy: -0.211 local terms energy: -56.943886 where: bonds (distance) C4'-P energy: -5.777 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -93.672578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.672578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.672578 (E_RNA) where: Base-Base interactions energy: -38.846 where: short stacking energy: -39.946 Base-Backbone interact. energy: -0.273 local terms energy: -54.553107 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -10.191 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: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -303.993330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.993330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.993330 (E_RNA) where: Base-Base interactions energy: -210.307 where: short stacking energy: -83.402 Base-Backbone interact. energy: -0.001 local terms energy: -93.685523 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -300.348000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.348000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.348000 (E_RNA) where: Base-Base interactions energy: -203.132 where: short stacking energy: -79.933 Base-Backbone interact. energy: -0.003 local terms energy: -97.212982 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -248.063835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.063835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.063835 (E_RNA) where: Base-Base interactions energy: -171.474 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.258 local terms energy: -76.331723 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -227.618542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.618542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.618542 (E_RNA) where: Base-Base interactions energy: -140.247 where: short stacking energy: -67.435 Base-Backbone interact. energy: -1.735 local terms energy: -85.636454 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -222.519195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.519195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.519195 (E_RNA) where: Base-Base interactions energy: -133.514 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.010 local terms energy: -88.995460 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -204.732586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.732586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.732586 (E_RNA) where: Base-Base interactions energy: -132.072 where: short stacking energy: -68.532 Base-Backbone interact. energy: 0.163 local terms energy: -72.823738 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -16.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -177.693793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.693793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.693793 (E_RNA) where: Base-Base interactions energy: -108.817 where: short stacking energy: -46.278 Base-Backbone interact. energy: -0.425 local terms energy: -68.451662 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -112.491093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.491093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.491093 (E_RNA) where: Base-Base interactions energy: -55.509 where: short stacking energy: -42.065 Base-Backbone interact. energy: -0.392 local terms energy: -56.590689 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -3.037 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -97.174625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.174625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.174625 (E_RNA) where: Base-Base interactions energy: -33.438 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.160 local terms energy: -63.577329 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -90.410052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.410052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.410052 (E_RNA) where: Base-Base interactions energy: -45.741 where: short stacking energy: -35.781 Base-Backbone interact. energy: 1.138 local terms energy: -45.807046 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -10.163 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -302.029076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.029076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.029076 (E_RNA) where: Base-Base interactions energy: -209.579 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.002 local terms energy: -92.447654 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -28.824 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -306.976996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.976996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.976996 (E_RNA) where: Base-Base interactions energy: -214.076 where: short stacking energy: -84.642 Base-Backbone interact. energy: -0.003 local terms energy: -92.898300 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -27.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -248.988505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.988505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.988505 (E_RNA) where: Base-Base interactions energy: -167.890 where: short stacking energy: -64.574 Base-Backbone interact. energy: -0.309 local terms energy: -80.789963 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -227.707103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.707103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.707103 (E_RNA) where: Base-Base interactions energy: -144.642 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.005 local terms energy: -83.059816 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -20.393 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -220.053876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.053876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.053876 (E_RNA) where: Base-Base interactions energy: -140.381 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.001 local terms energy: -79.672036 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -214.073838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.073838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.073838 (E_RNA) where: Base-Base interactions energy: -134.750 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.564 local terms energy: -78.759825 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -164.103663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.103663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.103663 (E_RNA) where: Base-Base interactions energy: -98.912 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.130 local terms energy: -65.061552 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -93.703098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.703098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.703098 (E_RNA) where: Base-Base interactions energy: -31.865 where: short stacking energy: -31.305 Base-Backbone interact. energy: -0.185 local terms energy: -61.653129 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -11.684 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: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -89.489904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.489904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.489904 (E_RNA) where: Base-Base interactions energy: -31.147 where: short stacking energy: -31.147 Base-Backbone interact. energy: -0.141 local terms energy: -58.201314 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -11.139 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -93.630143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.630143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.630143 (E_RNA) where: Base-Base interactions energy: -43.717 where: short stacking energy: -43.717 Base-Backbone interact. energy: -0.157 local terms energy: -49.756202 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -307.122166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.122166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.122166 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -84.804 Base-Backbone interact. energy: -0.839 local terms energy: -87.843663 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -25.313 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -299.304199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.304199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.304199 (E_RNA) where: Base-Base interactions energy: -203.397 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.009 local terms energy: -95.897954 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -235.302312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.302312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.302312 (E_RNA) where: Base-Base interactions energy: -149.287 where: short stacking energy: -72.968 Base-Backbone interact. energy: -0.492 local terms energy: -85.523198 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -256.693508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.693508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.693508 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -69.438 Base-Backbone interact. energy: 0.022 local terms energy: -75.942161 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -10.460 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -222.635750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.635750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.635750 (E_RNA) where: Base-Base interactions energy: -142.423 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.503 local terms energy: -79.709332 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -14.755 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -219.438119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.438119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.438119 (E_RNA) where: Base-Base interactions energy: -134.241 where: short stacking energy: -65.597 Base-Backbone interact. energy: -0.026 local terms energy: -85.171682 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -139.392541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.392541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.392541 (E_RNA) where: Base-Base interactions energy: -79.411 where: short stacking energy: -50.904 Base-Backbone interact. energy: -0.310 local terms energy: -59.671548 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -101.151007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.151007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.151007 (E_RNA) where: Base-Base interactions energy: -51.481 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.153 local terms energy: -49.516903 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -9.488 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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -96.710537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.710537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.710537 (E_RNA) where: Base-Base interactions energy: -33.099 where: short stacking energy: -32.743 Base-Backbone interact. energy: -0.044 local terms energy: -63.567862 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -94.748625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.748625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.748625 (E_RNA) where: Base-Base interactions energy: -35.714 where: short stacking energy: -27.116 Base-Backbone interact. energy: -0.056 local terms energy: -58.979391 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -5.692 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: 85 Temperature: 0.900000 Total energy: -312.221951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.221951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.221951 (E_RNA) where: Base-Base interactions energy: -214.229 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.123 local terms energy: -97.869600 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -28.622 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -295.032455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.032455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.032455 (E_RNA) where: Base-Base interactions energy: -205.363 where: short stacking energy: -85.313 Base-Backbone interact. energy: -0.004 local terms energy: -89.665488 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -235.785914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.785914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.785914 (E_RNA) where: Base-Base interactions energy: -149.598 where: short stacking energy: -77.708 Base-Backbone interact. energy: -0.015 local terms energy: -86.173258 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -251.787988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.787988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.787988 (E_RNA) where: Base-Base interactions energy: -169.346 where: short stacking energy: -65.099 Base-Backbone interact. energy: -1.891 local terms energy: -80.550215 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -9.473 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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -213.033041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033041 (E_RNA) where: Base-Base interactions energy: -130.870 where: short stacking energy: -59.049 Base-Backbone interact. energy: -0.319 local terms energy: -81.843627 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -216.692059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.692059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.692059 (E_RNA) where: Base-Base interactions energy: -130.349 where: short stacking energy: -59.572 Base-Backbone interact. energy: -0.006 local terms energy: -86.336586 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -145.926926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.926926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.926926 (E_RNA) where: Base-Base interactions energy: -80.196 where: short stacking energy: -46.728 Base-Backbone interact. energy: -0.074 local terms energy: -65.656353 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -7.178 flat angles P-C4'-P energy: -12.522 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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -109.694056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.694056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.694056 (E_RNA) where: Base-Base interactions energy: -48.427 where: short stacking energy: -41.890 Base-Backbone interact. energy: 0.700 local terms energy: -61.967215 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -7.877 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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -95.368467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.368467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.368467 (E_RNA) where: Base-Base interactions energy: -35.582 where: short stacking energy: -32.579 Base-Backbone interact. energy: 1.112 local terms energy: -60.898599 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -1.250 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -82.019924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.019924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.019924 (E_RNA) where: Base-Base interactions energy: -29.299 where: short stacking energy: -25.336 Base-Backbone interact. energy: 1.375 local terms energy: -54.096214 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -302.874614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.874614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.874614 (E_RNA) where: Base-Base interactions energy: -210.227 where: short stacking energy: -91.816 Base-Backbone interact. energy: -0.111 local terms energy: -92.536856 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -27.582 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -302.542402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.542402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.542402 (E_RNA) where: Base-Base interactions energy: -210.365 where: short stacking energy: -88.429 Base-Backbone interact. energy: 0.352 local terms energy: -92.529232 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -26.407 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -261.532779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.532779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.532779 (E_RNA) where: Base-Base interactions energy: -181.363 where: short stacking energy: -65.072 Base-Backbone interact. energy: -0.186 local terms energy: -79.984266 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -241.429275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.429275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.429275 (E_RNA) where: Base-Base interactions energy: -148.333 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.034 local terms energy: -93.062080 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -230.888045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.888045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.888045 (E_RNA) where: Base-Base interactions energy: -150.757 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.016 local terms energy: -80.115208 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -21.059 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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -206.413474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.413474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.413474 (E_RNA) where: Base-Base interactions energy: -134.307 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.039 local terms energy: -72.067742 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -143.691336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.691336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.691336 (E_RNA) where: Base-Base interactions energy: -79.181 where: short stacking energy: -51.116 Base-Backbone interact. energy: -0.274 local terms energy: -64.235711 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -108.521029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.521029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.521029 (E_RNA) where: Base-Base interactions energy: -51.643 where: short stacking energy: -44.018 Base-Backbone interact. energy: -0.305 local terms energy: -56.572689 where: bonds (distance) C4'-P energy: -7.289 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -8.523 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: 86 Temperature: 1.300000 Total energy: -107.442946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.442946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.442946 (E_RNA) where: Base-Base interactions energy: -53.866 where: short stacking energy: -23.594 Base-Backbone interact. energy: 0.030 local terms energy: -53.606709 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -10.090 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -99.957746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.957746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.957746 (E_RNA) where: Base-Base interactions energy: -36.265 where: short stacking energy: -29.911 Base-Backbone interact. energy: -0.089 local terms energy: -63.603313 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -307.575712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.575712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.575712 (E_RNA) where: Base-Base interactions energy: -217.037 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.081 local terms energy: -90.458591 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -304.063153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.063153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.063153 (E_RNA) where: Base-Base interactions energy: -211.661 where: short stacking energy: -79.625 Base-Backbone interact. energy: 0.460 local terms energy: -92.861345 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -256.487361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.487361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.487361 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.406 local terms energy: -80.906903 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -232.640485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.640485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.640485 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.215 local terms energy: -92.997905 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -221.294884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.294884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.294884 (E_RNA) where: Base-Base interactions energy: -138.104 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.021 local terms energy: -83.169797 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -144.392037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.392037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.392037 (E_RNA) where: Base-Base interactions energy: -81.562 where: short stacking energy: -42.579 Base-Backbone interact. energy: -0.103 local terms energy: -62.727007 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: 0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -192.715079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.715079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.715079 (E_RNA) where: Base-Base interactions energy: -120.904 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.041 local terms energy: -71.769731 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -104.955619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.955619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.955619 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -30.118 Base-Backbone interact. energy: -0.325 local terms energy: -52.612069 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -96.513431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.513431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.513431 (E_RNA) where: Base-Base interactions energy: -48.183 where: short stacking energy: -32.196 Base-Backbone interact. energy: -0.192 local terms energy: -48.138081 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -87.495891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.495891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.495891 (E_RNA) where: Base-Base interactions energy: -39.229 where: short stacking energy: -35.639 Base-Backbone interact. energy: 1.661 local terms energy: -49.927941 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -9.384 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -9.560 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: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -307.323721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.323721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.323721 (E_RNA) where: Base-Base interactions energy: -213.116 where: short stacking energy: -90.125 Base-Backbone interact. energy: 0.685 local terms energy: -94.892539 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -26.840 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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -295.245437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.245437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.245437 (E_RNA) where: Base-Base interactions energy: -207.893 where: short stacking energy: -82.668 Base-Backbone interact. energy: 0.025 local terms energy: -87.377071 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -264.728095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.728095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.728095 (E_RNA) where: Base-Base interactions energy: -189.195 where: short stacking energy: -68.880 Base-Backbone interact. energy: 1.443 local terms energy: -76.976457 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -217.741657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.741657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.741657 (E_RNA) where: Base-Base interactions energy: -134.295 where: short stacking energy: -62.375 Base-Backbone interact. energy: -0.467 local terms energy: -82.979040 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -216.533523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.533523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.533523 (E_RNA) where: Base-Base interactions energy: -144.932 where: short stacking energy: -52.522 Base-Backbone interact. energy: -0.065 local terms energy: -71.536699 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -9.402 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -157.688401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.688401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.688401 (E_RNA) where: Base-Base interactions energy: -89.947 where: short stacking energy: -46.124 Base-Backbone interact. energy: -1.863 local terms energy: -65.878139 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -187.693087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.693087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.693087 (E_RNA) where: Base-Base interactions energy: -122.332 where: short stacking energy: -46.800 Base-Backbone interact. energy: -0.537 local terms energy: -64.824030 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: 0.222 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -98.928856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.928856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.928856 (E_RNA) where: Base-Base interactions energy: -37.079 where: short stacking energy: -37.079 Base-Backbone interact. energy: -0.015 local terms energy: -61.835019 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -97.303109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.303109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.303109 (E_RNA) where: Base-Base interactions energy: -35.148 where: short stacking energy: -22.380 Base-Backbone interact. energy: -0.193 local terms energy: -61.962215 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -94.369420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.369420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.369420 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -32.887 Base-Backbone interact. energy: -0.272 local terms energy: -59.257002 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -312.372238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.372238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.372238 (E_RNA) where: Base-Base interactions energy: -214.078 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.100 local terms energy: -98.194001 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -27.368 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -305.162402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.162402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.162402 (E_RNA) where: Base-Base interactions energy: -205.956 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.084 local terms energy: -99.123057 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -28.539 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -271.590782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.590782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.590782 (E_RNA) where: Base-Base interactions energy: -200.619 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.234 local terms energy: -70.738439 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -228.572000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.572000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.572000 (E_RNA) where: Base-Base interactions energy: -143.571 where: short stacking energy: -64.218 Base-Backbone interact. energy: -0.004 local terms energy: -84.996740 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -201.938901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.938901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.938901 (E_RNA) where: Base-Base interactions energy: -127.189 where: short stacking energy: -57.898 Base-Backbone interact. energy: -0.278 local terms energy: -74.472188 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -11.394 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: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -184.350040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.350040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.350040 (E_RNA) where: Base-Base interactions energy: -120.808 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.153 local terms energy: -63.389461 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -207.152371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.152371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.152371 (E_RNA) where: Base-Base interactions energy: -140.275 where: short stacking energy: -62.347 Base-Backbone interact. energy: 1.013 local terms energy: -67.890518 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -14.244 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: 89 Temperature: 1.250000 Total energy: -103.084499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.084499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.084499 (E_RNA) where: Base-Base interactions energy: -36.764 where: short stacking energy: -36.764 Base-Backbone interact. energy: -0.117 local terms energy: -66.203093 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -8.472 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -91.678706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.678706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.678706 (E_RNA) where: Base-Base interactions energy: -47.168 where: short stacking energy: -31.082 Base-Backbone interact. energy: 1.511 local terms energy: -46.021384 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -4.834 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: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -92.564071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.564071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.564071 (E_RNA) where: Base-Base interactions energy: -40.014 where: short stacking energy: -21.059 Base-Backbone interact. energy: -2.648 local terms energy: -49.902493 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: 0.047 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -313.773263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.773263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.773263 (E_RNA) where: Base-Base interactions energy: -214.144 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.003 local terms energy: -99.626153 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -29.200 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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -308.200476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.200476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.200476 (E_RNA) where: Base-Base interactions energy: -208.053 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.001 local terms energy: -100.146138 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -259.756361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.756361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.756361 (E_RNA) where: Base-Base interactions energy: -191.812 where: short stacking energy: -65.577 Base-Backbone interact. energy: 2.235 local terms energy: -70.179711 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -9.645 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -227.708548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.708548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.708548 (E_RNA) where: Base-Base interactions energy: -141.118 where: short stacking energy: -65.664 Base-Backbone interact. energy: -0.873 local terms energy: -85.718312 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -198.584634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.584634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.584634 (E_RNA) where: Base-Base interactions energy: -125.613 where: short stacking energy: -63.689 Base-Backbone interact. energy: 0.145 local terms energy: -73.116876 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -195.296182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.296182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.296182 (E_RNA) where: Base-Base interactions energy: -127.427 where: short stacking energy: -54.690 Base-Backbone interact. energy: -0.212 local terms energy: -67.657012 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -9.999 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -204.526798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.526798 (E_RNA) where: Base-Base interactions energy: -121.804 where: short stacking energy: -56.061 Base-Backbone interact. energy: -0.047 local terms energy: -82.674950 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -99.597086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.597086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.597086 (E_RNA) where: Base-Base interactions energy: -34.191 where: short stacking energy: -31.068 Base-Backbone interact. energy: 0.091 local terms energy: -65.496696 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -3.488 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: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -106.935918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.935918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.935918 (E_RNA) where: Base-Base interactions energy: -57.008 where: short stacking energy: -28.901 Base-Backbone interact. energy: -0.252 local terms energy: -49.675905 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -7.896 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -86.837930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.837930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.837930 (E_RNA) where: Base-Base interactions energy: -29.187 where: short stacking energy: -21.435 Base-Backbone interact. energy: -0.220 local terms energy: -57.430579 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -4.143 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -308.321355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.321355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.321355 (E_RNA) where: Base-Base interactions energy: -210.521 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.004 local terms energy: -97.796101 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -26.117 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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -296.386118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.386118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.386118 (E_RNA) where: Base-Base interactions energy: -203.859 where: short stacking energy: -85.950 Base-Backbone interact. energy: -0.223 local terms energy: -92.304935 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -260.381884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.381884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.381884 (E_RNA) where: Base-Base interactions energy: -186.517 where: short stacking energy: -64.535 Base-Backbone interact. energy: 0.645 local terms energy: -74.510117 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -213.085325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.085325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.085325 (E_RNA) where: Base-Base interactions energy: -136.464 where: short stacking energy: -75.709 Base-Backbone interact. energy: 1.479 local terms energy: -78.100844 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -12.465 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -218.057623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.057623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.057623 (E_RNA) where: Base-Base interactions energy: -138.310 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.591 local terms energy: -79.156690 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -197.114261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.114261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.114261 (E_RNA) where: Base-Base interactions energy: -119.864 where: short stacking energy: -62.857 Base-Backbone interact. energy: -0.189 local terms energy: -77.060644 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -199.388046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.388046 (E_RNA) where: Base-Base interactions energy: -120.639 where: short stacking energy: -48.553 Base-Backbone interact. energy: -0.344 local terms energy: -78.405635 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -97.236130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.236130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.236130 (E_RNA) where: Base-Base interactions energy: -34.467 where: short stacking energy: -26.215 Base-Backbone interact. energy: -0.155 local terms energy: -62.613688 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -7.949 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -95.522840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.522840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.522840 (E_RNA) where: Base-Base interactions energy: -29.918 where: short stacking energy: -25.292 Base-Backbone interact. energy: 3.577 local terms energy: -69.182290 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -8.897 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -100.967598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.967598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.967598 (E_RNA) where: Base-Base interactions energy: -48.871 where: short stacking energy: -27.770 Base-Backbone interact. energy: -0.608 local terms energy: -51.488223 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: 1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -304.713102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.713102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.713102 (E_RNA) where: Base-Base interactions energy: -207.062 where: short stacking energy: -83.711 Base-Backbone interact. energy: -0.391 local terms energy: -97.259935 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -28.765 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: 92 Temperature: 0.950000 Total energy: -299.421851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.421851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.421851 (E_RNA) where: Base-Base interactions energy: -206.961 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.381 local terms energy: -92.079779 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -263.070377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.070377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.070377 (E_RNA) where: Base-Base interactions energy: -182.785 where: short stacking energy: -59.290 Base-Backbone interact. energy: -0.697 local terms energy: -79.589120 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -12.776 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: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -203.527190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.527190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.527190 (E_RNA) where: Base-Base interactions energy: -131.091 where: short stacking energy: -67.498 Base-Backbone interact. energy: 0.072 local terms energy: -72.507580 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -12.083 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -223.676051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.676051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.676051 (E_RNA) where: Base-Base interactions energy: -142.898 where: short stacking energy: -75.000 Base-Backbone interact. energy: -0.258 local terms energy: -80.520205 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -218.082199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.082199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.082199 (E_RNA) where: Base-Base interactions energy: -139.645 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.149 local terms energy: -78.287735 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -192.567346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.567346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.567346 (E_RNA) where: Base-Base interactions energy: -126.507 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.113 local terms energy: -65.947522 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -94.944367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.944367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.944367 (E_RNA) where: Base-Base interactions energy: -45.959 where: short stacking energy: -22.356 Base-Backbone interact. energy: -0.180 local terms energy: -48.805278 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: 4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -93.699760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.699760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.699760 (E_RNA) where: Base-Base interactions energy: -27.496 where: short stacking energy: -27.209 Base-Backbone interact. energy: -0.071 local terms energy: -66.132793 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -89.634869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.634869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.634869 (E_RNA) where: Base-Base interactions energy: -31.034 where: short stacking energy: -29.562 Base-Backbone interact. energy: -0.137 local terms energy: -58.463511 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -300.594508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.594508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.594508 (E_RNA) where: Base-Base interactions energy: -210.019 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.004 local terms energy: -90.571563 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -304.487405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.487405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.487405 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.001 local terms energy: -87.465787 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -266.005673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.005673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.005673 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -62.480 Base-Backbone interact. energy: -1.389 local terms energy: -67.896754 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -214.347061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.347061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.347061 (E_RNA) where: Base-Base interactions energy: -135.877 where: short stacking energy: -71.918 Base-Backbone interact. energy: -1.022 local terms energy: -77.448033 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -211.710715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.710715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.710715 (E_RNA) where: Base-Base interactions energy: -133.312 where: short stacking energy: -68.439 Base-Backbone interact. energy: -0.558 local terms energy: -77.840498 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -216.167516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.167516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.167516 (E_RNA) where: Base-Base interactions energy: -135.090 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.294 local terms energy: -80.783817 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -205.729937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.729937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.729937 (E_RNA) where: Base-Base interactions energy: -126.502 where: short stacking energy: -59.897 Base-Backbone interact. energy: -0.018 local terms energy: -79.209785 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -110.957089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.957089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.957089 (E_RNA) where: Base-Base interactions energy: -53.654 where: short stacking energy: -32.271 Base-Backbone interact. energy: 0.405 local terms energy: -57.707933 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -5.467 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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -99.816431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.816431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.816431 (E_RNA) where: Base-Base interactions energy: -40.197 where: short stacking energy: -39.594 Base-Backbone interact. energy: -0.106 local terms energy: -59.513637 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -7.900 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: 93 Temperature: 1.350000 Total energy: -82.418621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.418621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.418621 (E_RNA) where: Base-Base interactions energy: -30.737 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.157 local terms energy: -51.525081 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -7.683 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: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -307.961047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.961047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.961047 (E_RNA) where: Base-Base interactions energy: -208.496 where: short stacking energy: -81.577 Base-Backbone interact. energy: -0.008 local terms energy: -99.456851 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -298.293687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.293687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.293687 (E_RNA) where: Base-Base interactions energy: -208.390 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.050 local terms energy: -89.854197 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -246.867616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.867616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.867616 (E_RNA) where: Base-Base interactions energy: -172.409 where: short stacking energy: -65.074 Base-Backbone interact. energy: -0.662 local terms energy: -73.797456 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -13.867 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -220.446840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.446840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.446840 (E_RNA) where: Base-Base interactions energy: -138.876 where: short stacking energy: -62.910 Base-Backbone interact. energy: 0.030 local terms energy: -81.600594 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -218.023032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.023032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.023032 (E_RNA) where: Base-Base interactions energy: -141.995 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.217 local terms energy: -75.810443 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -207.534651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.534651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.534651 (E_RNA) where: Base-Base interactions energy: -121.793 where: short stacking energy: -58.229 Base-Backbone interact. energy: -0.196 local terms energy: -85.545693 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -19.190 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -206.094570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.094570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.094570 (E_RNA) where: Base-Base interactions energy: -126.289 where: short stacking energy: -65.877 Base-Backbone interact. energy: -0.005 local terms energy: -79.800915 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -93.683964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.683964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.683964 (E_RNA) where: Base-Base interactions energy: -28.611 where: short stacking energy: -26.608 Base-Backbone interact. energy: -0.515 local terms energy: -64.557894 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -6.386 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -92.558220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.558220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.558220 (E_RNA) where: Base-Base interactions energy: -41.927 where: short stacking energy: -41.927 Base-Backbone interact. energy: -0.142 local terms energy: -50.489299 where: bonds (distance) C4'-P energy: -10.566 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: 1.299 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -93.405635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.405635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.405635 (E_RNA) where: Base-Base interactions energy: -29.769 where: short stacking energy: -29.045 Base-Backbone interact. energy: 0.626 local terms energy: -64.263571 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -6.742 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -304.581297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.581297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.581297 (E_RNA) where: Base-Base interactions energy: -204.208 where: short stacking energy: -85.422 Base-Backbone interact. energy: 0.051 local terms energy: -100.424995 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -25.709 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -299.390195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.390195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.390195 (E_RNA) where: Base-Base interactions energy: -213.613 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.254 local terms energy: -85.524064 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -28.061 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: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -243.578039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.578039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.578039 (E_RNA) where: Base-Base interactions energy: -164.804 where: short stacking energy: -64.704 Base-Backbone interact. energy: -0.408 local terms energy: -78.366100 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -19.069 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -222.349849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.349849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.349849 (E_RNA) where: Base-Base interactions energy: -136.200 where: short stacking energy: -69.913 Base-Backbone interact. energy: -0.375 local terms energy: -85.775224 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -209.819830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.819830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.819830 (E_RNA) where: Base-Base interactions energy: -132.488 where: short stacking energy: -60.933 Base-Backbone interact. energy: 1.178 local terms energy: -78.510026 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -213.655880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.655880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.655880 (E_RNA) where: Base-Base interactions energy: -142.925 where: short stacking energy: -62.894 Base-Backbone interact. energy: 0.387 local terms energy: -71.117184 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -16.303 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -201.908800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.908800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.908800 (E_RNA) where: Base-Base interactions energy: -128.606 where: short stacking energy: -62.798 Base-Backbone interact. energy: -0.079 local terms energy: -73.224471 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -109.546968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.546968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.546968 (E_RNA) where: Base-Base interactions energy: -46.115 where: short stacking energy: -32.272 Base-Backbone interact. energy: -0.036 local terms energy: -63.396066 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -98.541497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.541497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.541497 (E_RNA) where: Base-Base interactions energy: -42.682 where: short stacking energy: -30.611 Base-Backbone interact. energy: -0.880 local terms energy: -54.979583 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: 4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -93.427747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.427747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.427747 (E_RNA) where: Base-Base interactions energy: -41.562 where: short stacking energy: -32.536 Base-Backbone interact. energy: -0.455 local terms energy: -51.410794 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -4.261 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -303.396522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.396522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.396522 (E_RNA) where: Base-Base interactions energy: -214.607 where: short stacking energy: -83.895 Base-Backbone interact. energy: -0.140 local terms energy: -88.650213 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -305.909720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.909720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.909720 (E_RNA) where: Base-Base interactions energy: -205.108 where: short stacking energy: -78.851 Base-Backbone interact. energy: -2.003 local terms energy: -98.799331 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -250.069691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.069691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.069691 (E_RNA) where: Base-Base interactions energy: -173.234 where: short stacking energy: -72.107 Base-Backbone interact. energy: -0.441 local terms energy: -76.395419 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -222.462649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.462649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.462649 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.062 local terms energy: -78.618635 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -209.114633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.114633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.114633 (E_RNA) where: Base-Base interactions energy: -131.542 where: short stacking energy: -70.103 Base-Backbone interact. energy: -0.002 local terms energy: -77.570378 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -210.037184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.037184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.037184 (E_RNA) where: Base-Base interactions energy: -138.506 where: short stacking energy: -58.726 Base-Backbone interact. energy: -0.873 local terms energy: -70.658461 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -200.671596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.671596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.671596 (E_RNA) where: Base-Base interactions energy: -123.464 where: short stacking energy: -64.525 Base-Backbone interact. energy: 1.888 local terms energy: -79.095483 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -15.283 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -105.136361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.136361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.136361 (E_RNA) where: Base-Base interactions energy: -46.263 where: short stacking energy: -25.371 Base-Backbone interact. energy: -0.168 local terms energy: -58.705234 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -92.553636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.553636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.553636 (E_RNA) where: Base-Base interactions energy: -29.924 where: short stacking energy: -25.588 Base-Backbone interact. energy: -0.170 local terms energy: -62.459340 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -98.181955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.181955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.181955 (E_RNA) where: Base-Base interactions energy: -39.017 where: short stacking energy: -19.293 Base-Backbone interact. energy: -0.165 local terms energy: -58.999822 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -308.436300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.436300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.436300 (E_RNA) where: Base-Base interactions energy: -212.927 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.001 local terms energy: -95.508573 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -313.407292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.407292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.407292 (E_RNA) where: Base-Base interactions energy: -216.409 where: short stacking energy: -88.422 Base-Backbone interact. energy: -0.113 local terms energy: -96.884544 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -253.100703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.100703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.100703 (E_RNA) where: Base-Base interactions energy: -163.320 where: short stacking energy: -65.026 Base-Backbone interact. energy: -1.094 local terms energy: -88.686666 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -213.405678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.405678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.405678 (E_RNA) where: Base-Base interactions energy: -132.835 where: short stacking energy: -55.649 Base-Backbone interact. energy: -0.297 local terms energy: -80.273598 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -217.297009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.297009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.297009 (E_RNA) where: Base-Base interactions energy: -135.711 where: short stacking energy: -57.938 Base-Backbone interact. energy: 0.145 local terms energy: -81.730870 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -214.256950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.256950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.256950 (E_RNA) where: Base-Base interactions energy: -135.656 where: short stacking energy: -47.771 Base-Backbone interact. energy: -0.171 local terms energy: -78.430264 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -215.390604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.390604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.390604 (E_RNA) where: Base-Base interactions energy: -130.580 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.044 local terms energy: -84.766548 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -109.657864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.657864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.657864 (E_RNA) where: Base-Base interactions energy: -39.520 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.065 local terms energy: -70.072257 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -101.252173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.252173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.252173 (E_RNA) where: Base-Base interactions energy: -33.585 where: short stacking energy: -32.346 Base-Backbone interact. energy: -0.296 local terms energy: -67.371215 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -95.556009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.556009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.556009 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -29.323 Base-Backbone interact. energy: -0.145 local terms energy: -54.821435 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -307.166488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.166488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.166488 (E_RNA) where: Base-Base interactions energy: -206.344 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.678 local terms energy: -100.143761 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -25.669 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: 98 Temperature: 0.950000 Total energy: -302.578659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.578659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.578659 (E_RNA) where: Base-Base interactions energy: -210.538 where: short stacking energy: -85.087 Base-Backbone interact. energy: -0.579 local terms energy: -91.461005 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -28.979 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -231.380503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.380503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.380503 (E_RNA) where: Base-Base interactions energy: -144.221 where: short stacking energy: -75.529 Base-Backbone interact. energy: -1.039 local terms energy: -86.120614 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -243.094782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.094782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.094782 (E_RNA) where: Base-Base interactions energy: -164.509 where: short stacking energy: -57.739 Base-Backbone interact. energy: -0.477 local terms energy: -78.108823 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -13.745 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -218.477934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.477934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.477934 (E_RNA) where: Base-Base interactions energy: -147.982 where: short stacking energy: -62.011 Base-Backbone interact. energy: -0.548 local terms energy: -69.947129 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -194.173218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.173218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.173218 (E_RNA) where: Base-Base interactions energy: -120.426 where: short stacking energy: -56.879 Base-Backbone interact. energy: 1.990 local terms energy: -75.736497 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -220.296147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.296147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.296147 (E_RNA) where: Base-Base interactions energy: -144.584 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.058 local terms energy: -75.654492 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -107.990536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.990536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.990536 (E_RNA) where: Base-Base interactions energy: -43.505 where: short stacking energy: -31.975 Base-Backbone interact. energy: -0.340 local terms energy: -64.144954 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -105.237914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.237914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.237914 (E_RNA) where: Base-Base interactions energy: -45.058 where: short stacking energy: -43.075 Base-Backbone interact. energy: 0.172 local terms energy: -60.351406 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -10.860 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -104.826362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.826362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.826362 (E_RNA) where: Base-Base interactions energy: -60.424 where: short stacking energy: -11.486 Base-Backbone interact. energy: -1.012 local terms energy: -43.389956 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: 6.803 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -308.374200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.374200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.374200 (E_RNA) where: Base-Base interactions energy: -216.535 where: short stacking energy: -83.132 Base-Backbone interact. energy: -0.008 local terms energy: -91.832081 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -310.186816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.186816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.186816 (E_RNA) where: Base-Base interactions energy: -215.523 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.593 local terms energy: -94.070899 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -243.920257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.920257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.920257 (E_RNA) where: Base-Base interactions energy: -162.724 where: short stacking energy: -64.445 Base-Backbone interact. energy: -0.221 local terms energy: -80.975478 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -233.638926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.638926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.638926 (E_RNA) where: Base-Base interactions energy: -154.924 where: short stacking energy: -58.356 Base-Backbone interact. energy: -0.201 local terms energy: -78.514069 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -232.194882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.194882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.194882 (E_RNA) where: Base-Base interactions energy: -162.738 where: short stacking energy: -60.605 Base-Backbone interact. energy: -0.204 local terms energy: -69.252193 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -13.718 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: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -200.343477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.343477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.343477 (E_RNA) where: Base-Base interactions energy: -122.005 where: short stacking energy: -56.525 Base-Backbone interact. energy: 0.035 local terms energy: -78.373602 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -174.995330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.995330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.995330 (E_RNA) where: Base-Base interactions energy: -123.172 where: short stacking energy: -52.725 Base-Backbone interact. energy: -0.260 local terms energy: -51.563451 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -109.323595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.323595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.323595 (E_RNA) where: Base-Base interactions energy: -36.373 where: short stacking energy: -28.967 Base-Backbone interact. energy: -0.100 local terms energy: -72.851059 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -8.125 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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -135.623182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.623182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.623182 (E_RNA) where: Base-Base interactions energy: -80.724 where: short stacking energy: -32.662 Base-Backbone interact. energy: 2.236 local terms energy: -57.134629 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -1.871 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: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -91.459607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.459607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.459607 (E_RNA) where: Base-Base interactions energy: -37.216 where: short stacking energy: -25.714 Base-Backbone interact. energy: -1.306 local terms energy: -52.937024 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -303.229232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.229232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.229232 (E_RNA) where: Base-Base interactions energy: -208.676 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.042 local terms energy: -94.511035 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -25.773 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -301.256704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.256704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.256704 (E_RNA) where: Base-Base interactions energy: -212.213 where: short stacking energy: -96.117 Base-Backbone interact. energy: 0.017 local terms energy: -89.060833 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -252.492266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.492266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.492266 (E_RNA) where: Base-Base interactions energy: -171.832 where: short stacking energy: -67.132 Base-Backbone interact. energy: -0.570 local terms energy: -80.089588 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -18.367 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -238.811254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.811254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.811254 (E_RNA) where: Base-Base interactions energy: -161.271 where: short stacking energy: -67.747 Base-Backbone interact. energy: -0.203 local terms energy: -77.336931 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -235.342099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.342099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.342099 (E_RNA) where: Base-Base interactions energy: -161.105 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.055 local terms energy: -74.181575 where: bonds (distance) C4'-P energy: -9.645 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -208.138412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.138412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.138412 (E_RNA) where: Base-Base interactions energy: -128.512 where: short stacking energy: -64.385 Base-Backbone interact. energy: -0.298 local terms energy: -79.328745 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -14.835 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -146.276622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.276622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.276622 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -41.126 Base-Backbone interact. energy: -0.323 local terms energy: -71.508533 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -101.284360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.284360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.284360 (E_RNA) where: Base-Base interactions energy: -31.893 where: short stacking energy: -22.924 Base-Backbone interact. energy: -0.209 local terms energy: -69.181880 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -8.775 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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -125.952291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.952291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.952291 (E_RNA) where: Base-Base interactions energy: -65.129 where: short stacking energy: -34.836 Base-Backbone interact. energy: -0.337 local terms energy: -60.485840 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -100.276118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.276118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.276118 (E_RNA) where: Base-Base interactions energy: -47.765 where: short stacking energy: -25.185 Base-Backbone interact. energy: -0.699 local terms energy: -51.812243 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -3.289 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -304.991637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.991637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.991637 (E_RNA) where: Base-Base interactions energy: -203.412 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.020 local terms energy: -101.559599 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -255.355922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.355922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.355922 (E_RNA) where: Base-Base interactions energy: -184.813 where: short stacking energy: -65.945 Base-Backbone interact. energy: -0.486 local terms energy: -70.056803 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -295.967688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.967688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.967688 (E_RNA) where: Base-Base interactions energy: -209.977 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.543 local terms energy: -85.448054 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -13.108 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: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -248.137839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.137839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.137839 (E_RNA) where: Base-Base interactions energy: -171.067 where: short stacking energy: -67.848 Base-Backbone interact. energy: -0.776 local terms energy: -76.294939 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -239.463514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.463514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.463514 (E_RNA) where: Base-Base interactions energy: -162.531 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.163 local terms energy: -76.768988 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -13.748 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -219.449040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.449040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.449040 (E_RNA) where: Base-Base interactions energy: -138.743 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.155 local terms energy: -80.551478 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -138.368276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.368276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.368276 (E_RNA) where: Base-Base interactions energy: -77.956 where: short stacking energy: -40.415 Base-Backbone interact. energy: -1.001 local terms energy: -59.411353 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -119.934146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.934146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.934146 (E_RNA) where: Base-Base interactions energy: -51.283 where: short stacking energy: -46.284 Base-Backbone interact. energy: -0.191 local terms energy: -68.459677 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -123.933979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.933979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.933979 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -39.114 Base-Backbone interact. energy: -0.143 local terms energy: -51.582372 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -84.663579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.663579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.663579 (E_RNA) where: Base-Base interactions energy: -31.723 where: short stacking energy: -29.624 Base-Backbone interact. energy: -0.114 local terms energy: -52.825884 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -9.868 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -311.540838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.540838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.540838 (E_RNA) where: Base-Base interactions energy: -214.388 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.039 local terms energy: -97.113568 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -254.249502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.249502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.249502 (E_RNA) where: Base-Base interactions energy: -175.952 where: short stacking energy: -68.336 Base-Backbone interact. energy: 0.496 local terms energy: -78.793372 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -239.897303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.897303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.897303 (E_RNA) where: Base-Base interactions energy: -151.523 where: short stacking energy: -55.138 Base-Backbone interact. energy: -1.278 local terms energy: -87.095464 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -287.031076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.031076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.031076 (E_RNA) where: Base-Base interactions energy: -203.338 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.005 local terms energy: -83.688487 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -221.785679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.785679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.785679 (E_RNA) where: Base-Base interactions energy: -138.132 where: short stacking energy: -67.329 Base-Backbone interact. energy: -0.126 local terms energy: -83.528054 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -200.498995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.498995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.498995 (E_RNA) where: Base-Base interactions energy: -128.016 where: short stacking energy: -63.667 Base-Backbone interact. energy: -0.051 local terms energy: -72.431487 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -156.386003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.386003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.386003 (E_RNA) where: Base-Base interactions energy: -85.922 where: short stacking energy: -38.722 Base-Backbone interact. energy: -0.447 local terms energy: -70.016734 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -134.694756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.694756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.694756 (E_RNA) where: Base-Base interactions energy: -73.452 where: short stacking energy: -34.229 Base-Backbone interact. energy: 0.222 local terms energy: -61.465081 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -107.066040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.066040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.066040 (E_RNA) where: Base-Base interactions energy: -50.702 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.171 local terms energy: -56.192950 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -104.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.732101 (E_RNA) where: Base-Base interactions energy: -48.501 where: short stacking energy: -28.143 Base-Backbone interact. energy: 1.067 local terms energy: -57.298328 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: 0.742 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: 103 Temperature: 0.900000 Total energy: -298.706548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.706548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.706548 (E_RNA) where: Base-Base interactions energy: -203.715 where: short stacking energy: -85.694 Base-Backbone interact. energy: -0.094 local terms energy: -94.897519 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -258.216787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.216787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.216787 (E_RNA) where: Base-Base interactions energy: -166.316 where: short stacking energy: -69.950 Base-Backbone interact. energy: -0.328 local terms energy: -91.572027 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -18.920 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -255.454565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.454565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.454565 (E_RNA) where: Base-Base interactions energy: -170.760 where: short stacking energy: -59.880 Base-Backbone interact. energy: 0.355 local terms energy: -85.049569 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -288.092803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.092803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.092803 (E_RNA) where: Base-Base interactions energy: -192.970 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.315 local terms energy: -94.807696 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -25.520 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: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -221.750788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.750788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.750788 (E_RNA) where: Base-Base interactions energy: -142.069 where: short stacking energy: -63.786 Base-Backbone interact. energy: -0.088 local terms energy: -79.593436 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -17.882 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -211.188381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.188381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.188381 (E_RNA) where: Base-Base interactions energy: -121.589 where: short stacking energy: -64.061 Base-Backbone interact. energy: -0.039 local terms energy: -89.560055 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -156.361261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.361261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.361261 (E_RNA) where: Base-Base interactions energy: -86.856 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.648 local terms energy: -68.857507 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -105.220315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.220315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.220315 (E_RNA) where: Base-Base interactions energy: -43.873 where: short stacking energy: -26.273 Base-Backbone interact. energy: -0.205 local terms energy: -61.142393 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -2.405 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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -106.418384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.418384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418384 (E_RNA) where: Base-Base interactions energy: -57.853 where: short stacking energy: -42.957 Base-Backbone interact. energy: -0.032 local terms energy: -48.533396 where: bonds (distance) C4'-P energy: -4.839 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -80.170084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.170084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.170084 (E_RNA) where: Base-Base interactions energy: -28.944 where: short stacking energy: -25.665 Base-Backbone interact. energy: -0.320 local terms energy: -50.905717 where: bonds (distance) C4'-P energy: -7.573 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -4.172 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: 104 Temperature: 0.900000 Total energy: -301.525533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.525533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.525533 (E_RNA) where: Base-Base interactions energy: -209.782 where: short stacking energy: -84.240 Base-Backbone interact. energy: 0.314 local terms energy: -92.057693 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -24.775 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: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -247.196302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.196302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.196302 (E_RNA) where: Base-Base interactions energy: -164.333 where: short stacking energy: -65.381 Base-Backbone interact. energy: -0.403 local terms energy: -82.460186 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -278.439541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.439541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.439541 (E_RNA) where: Base-Base interactions energy: -192.403 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.009 local terms energy: -86.027277 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -23.455 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -248.756555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.756555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.756555 (E_RNA) where: Base-Base interactions energy: -166.934 where: short stacking energy: -71.301 Base-Backbone interact. energy: 2.141 local terms energy: -83.964181 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -222.217457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.217457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.217457 (E_RNA) where: Base-Base interactions energy: -137.928 where: short stacking energy: -66.797 Base-Backbone interact. energy: 0.948 local terms energy: -85.236861 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -20.897 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: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -206.261042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.261042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.261042 (E_RNA) where: Base-Base interactions energy: -138.153 where: short stacking energy: -64.319 Base-Backbone interact. energy: -0.008 local terms energy: -68.100139 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -103.083643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.083643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.083643 (E_RNA) where: Base-Base interactions energy: -38.753 where: short stacking energy: -21.512 Base-Backbone interact. energy: -0.348 local terms energy: -63.982303 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -107.924408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.924408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.924408 (E_RNA) where: Base-Base interactions energy: -51.019 where: short stacking energy: -27.732 Base-Backbone interact. energy: -0.355 local terms energy: -56.550295 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -94.870698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.870698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.870698 (E_RNA) where: Base-Base interactions energy: -36.175 where: short stacking energy: -25.137 Base-Backbone interact. energy: -0.128 local terms energy: -58.568340 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -1.439 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: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -102.013413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.013413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.013413 (E_RNA) where: Base-Base interactions energy: -43.976 where: short stacking energy: -29.004 Base-Backbone interact. energy: -0.092 local terms energy: -57.945225 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -308.586020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.586020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.586020 (E_RNA) where: Base-Base interactions energy: -213.120 where: short stacking energy: -87.882 Base-Backbone interact. energy: -1.133 local terms energy: -94.332786 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -27.143 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -283.911784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.911784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.911784 (E_RNA) where: Base-Base interactions energy: -194.935 where: short stacking energy: -84.256 Base-Backbone interact. energy: 0.030 local terms energy: -89.006422 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -239.600097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.600097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.600097 (E_RNA) where: Base-Base interactions energy: -157.398 where: short stacking energy: -78.093 Base-Backbone interact. energy: -1.116 local terms energy: -81.086282 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -217.537926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.537926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.537926 (E_RNA) where: Base-Base interactions energy: -135.112 where: short stacking energy: -64.191 Base-Backbone interact. energy: -0.203 local terms energy: -82.222723 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -255.676217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.676217 (E_RNA) where: Base-Base interactions energy: -170.259 where: short stacking energy: -69.712 Base-Backbone interact. energy: -0.078 local terms energy: -85.339138 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -200.423446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.423446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.423446 (E_RNA) where: Base-Base interactions energy: -126.994 where: short stacking energy: -64.155 Base-Backbone interact. energy: -0.106 local terms energy: -73.322993 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -13.778 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: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -116.069625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.069625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.069625 (E_RNA) where: Base-Base interactions energy: -57.778 where: short stacking energy: -32.629 Base-Backbone interact. energy: -1.343 local terms energy: -56.948696 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -8.568 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -129.856773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.856773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.856773 (E_RNA) where: Base-Base interactions energy: -69.140 where: short stacking energy: -45.765 Base-Backbone interact. energy: -0.046 local terms energy: -60.670745 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -87.582328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.582328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.582328 (E_RNA) where: Base-Base interactions energy: -35.046 where: short stacking energy: -25.045 Base-Backbone interact. energy: -0.081 local terms energy: -52.455108 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -78.557405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.557405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.557405 (E_RNA) where: Base-Base interactions energy: -22.818 where: short stacking energy: -21.019 Base-Backbone interact. energy: 0.135 local terms energy: -55.873794 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -298.254786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.254786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.254786 (E_RNA) where: Base-Base interactions energy: -204.910 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.590 local terms energy: -92.755733 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -298.555197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.555197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.555197 (E_RNA) where: Base-Base interactions energy: -200.122 where: short stacking energy: -87.557 Base-Backbone interact. energy: 0.634 local terms energy: -99.067360 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -27.666 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: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -234.825756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.825756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.825756 (E_RNA) where: Base-Base interactions energy: -138.346 where: short stacking energy: -59.461 Base-Backbone interact. energy: -0.184 local terms energy: -96.295569 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -229.309753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.309753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.309753 (E_RNA) where: Base-Base interactions energy: -149.366 where: short stacking energy: -68.967 Base-Backbone interact. energy: 0.878 local terms energy: -80.822215 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -263.181987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.181987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.181987 (E_RNA) where: Base-Base interactions energy: -176.399 where: short stacking energy: -72.039 Base-Backbone interact. energy: -0.103 local terms energy: -86.679793 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -20.530 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: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -199.511122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.511122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.511122 (E_RNA) where: Base-Base interactions energy: -125.781 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.197 local terms energy: -73.532959 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -100.199624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.199624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.199624 (E_RNA) where: Base-Base interactions energy: -44.667 where: short stacking energy: -37.728 Base-Backbone interact. energy: -0.437 local terms energy: -55.095681 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -9.066 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -109.842001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.842001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.842001 (E_RNA) where: Base-Base interactions energy: -48.143 where: short stacking energy: -38.990 Base-Backbone interact. energy: -0.095 local terms energy: -61.604771 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -8.518 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: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -134.066524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.066524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.066524 (E_RNA) where: Base-Base interactions energy: -72.153 where: short stacking energy: -34.153 Base-Backbone interact. energy: 0.155 local terms energy: -62.068535 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -94.665583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.665583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.665583 (E_RNA) where: Base-Base interactions energy: -35.094 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.227 local terms energy: -59.344331 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -308.936360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.936360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.936360 (E_RNA) where: Base-Base interactions energy: -218.208 where: short stacking energy: -90.240 Base-Backbone interact. energy: -0.089 local terms energy: -90.638709 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -306.512845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.512845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.512845 (E_RNA) where: Base-Base interactions energy: -206.270 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.020 local terms energy: -100.223237 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -25.174 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -247.818563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.818563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.818563 (E_RNA) where: Base-Base interactions energy: -155.613 where: short stacking energy: -81.556 Base-Backbone interact. energy: -0.027 local terms energy: -92.179332 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -274.141102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.141102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.141102 (E_RNA) where: Base-Base interactions energy: -185.409 where: short stacking energy: -70.700 Base-Backbone interact. energy: -0.002 local terms energy: -88.729889 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -212.904367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.904367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.904367 (E_RNA) where: Base-Base interactions energy: -135.355 where: short stacking energy: -62.004 Base-Backbone interact. energy: -0.005 local terms energy: -77.544014 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -185.307724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.307724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.307724 (E_RNA) where: Base-Base interactions energy: -110.150 where: short stacking energy: -40.072 Base-Backbone interact. energy: -0.251 local terms energy: -74.907143 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -9.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -108.723890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.723890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.723890 (E_RNA) where: Base-Base interactions energy: -45.086 where: short stacking energy: -22.558 Base-Backbone interact. energy: 1.638 local terms energy: -65.276764 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -1.330 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -159.613836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.613836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.613836 (E_RNA) where: Base-Base interactions energy: -80.639 where: short stacking energy: -49.581 Base-Backbone interact. energy: -0.052 local terms energy: -78.923001 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -93.951880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.951880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.951880 (E_RNA) where: Base-Base interactions energy: -42.092 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.108 local terms energy: -51.751823 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: 2.004 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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -88.534515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.534515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.534515 (E_RNA) where: Base-Base interactions energy: -33.564 where: short stacking energy: -33.431 Base-Backbone interact. energy: -1.532 local terms energy: -53.438682 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -4.756 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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -310.515220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.515220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.515220 (E_RNA) where: Base-Base interactions energy: -215.182 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.042 local terms energy: -95.291226 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -10.371 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: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -314.135628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.135628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.135628 (E_RNA) where: Base-Base interactions energy: -215.300 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.005 local terms energy: -98.830265 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -286.279328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.279328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.279328 (E_RNA) where: Base-Base interactions energy: -197.320 where: short stacking energy: -74.917 Base-Backbone interact. energy: -0.018 local terms energy: -88.941295 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -235.831966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.831966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.831966 (E_RNA) where: Base-Base interactions energy: -148.867 where: short stacking energy: -75.293 Base-Backbone interact. energy: -0.134 local terms energy: -86.831594 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -207.110015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.110015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.110015 (E_RNA) where: Base-Base interactions energy: -121.209 where: short stacking energy: -56.674 Base-Backbone interact. energy: -0.347 local terms energy: -85.553592 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -216.619910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619910 (E_RNA) where: Base-Base interactions energy: -141.698 where: short stacking energy: -60.257 Base-Backbone interact. energy: -0.017 local terms energy: -74.905171 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -13.584 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: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -128.283994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.283994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.283994 (E_RNA) where: Base-Base interactions energy: -65.139 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.644 local terms energy: -62.501277 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -106.190070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.190070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.190070 (E_RNA) where: Base-Base interactions energy: -44.829 where: short stacking energy: -44.829 Base-Backbone interact. energy: -0.190 local terms energy: -61.171090 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -12.305 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -97.011711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.011711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.011711 (E_RNA) where: Base-Base interactions energy: -30.947 where: short stacking energy: -30.947 Base-Backbone interact. energy: 0.966 local terms energy: -67.030657 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -98.682552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.682552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.682552 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -34.465 Base-Backbone interact. energy: 1.071 local terms energy: -55.850826 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -2.177 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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -310.667643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.667643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667643 (E_RNA) where: Base-Base interactions energy: -217.423 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.049 local terms energy: -93.195885 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -302.197309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.197309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.197309 (E_RNA) where: Base-Base interactions energy: -204.590 where: short stacking energy: -79.071 Base-Backbone interact. energy: 0.902 local terms energy: -98.509624 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -294.665277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.665277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.665277 (E_RNA) where: Base-Base interactions energy: -205.138 where: short stacking energy: -90.648 Base-Backbone interact. energy: 1.033 local terms energy: -90.559671 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -23.991 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -233.241448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.241448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.241448 (E_RNA) where: Base-Base interactions energy: -142.376 where: short stacking energy: -68.245 Base-Backbone interact. energy: -0.539 local terms energy: -90.326657 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -203.564596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.564596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.564596 (E_RNA) where: Base-Base interactions energy: -135.063 where: short stacking energy: -55.470 Base-Backbone interact. energy: -0.636 local terms energy: -67.866152 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -213.906405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.906405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.906405 (E_RNA) where: Base-Base interactions energy: -141.879 where: short stacking energy: -68.248 Base-Backbone interact. energy: -0.022 local terms energy: -72.005953 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -18.507 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: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -108.032655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.032655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.032655 (E_RNA) where: Base-Base interactions energy: -45.879 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.065 local terms energy: -62.089221 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -12.261 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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -101.379710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.379710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.379710 (E_RNA) where: Base-Base interactions energy: -44.893 where: short stacking energy: -31.422 Base-Backbone interact. energy: 1.017 local terms energy: -57.503905 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -3.856 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: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -96.608310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.608310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.608310 (E_RNA) where: Base-Base interactions energy: -34.552 where: short stacking energy: -30.177 Base-Backbone interact. energy: -0.502 local terms energy: -61.554347 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -90.788371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.788371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.788371 (E_RNA) where: Base-Base interactions energy: -33.283 where: short stacking energy: -30.443 Base-Backbone interact. energy: 0.373 local terms energy: -57.878289 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -307.007233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.007233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.007233 (E_RNA) where: Base-Base interactions energy: -214.491 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.215 local terms energy: -92.301482 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -297.074749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.074749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.074749 (E_RNA) where: Base-Base interactions energy: -208.075 where: short stacking energy: -83.594 Base-Backbone interact. energy: 0.141 local terms energy: -89.140460 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -301.607508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.607508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.607508 (E_RNA) where: Base-Base interactions energy: -207.487 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.004 local terms energy: -94.116197 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -11.136 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -232.753147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.753147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.753147 (E_RNA) where: Base-Base interactions energy: -150.387 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.194 local terms energy: -82.172974 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -16.461 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -222.696935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.696935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.696935 (E_RNA) where: Base-Base interactions energy: -146.400 where: short stacking energy: -72.826 Base-Backbone interact. energy: -0.103 local terms energy: -76.193221 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -9.944 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -19.579 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: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -212.077362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.077362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.077362 (E_RNA) where: Base-Base interactions energy: -134.869 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.033 local terms energy: -77.174600 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -17.520 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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -113.915747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.915747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.915747 (E_RNA) where: Base-Base interactions energy: -51.328 where: short stacking energy: -39.684 Base-Backbone interact. energy: -0.284 local terms energy: -62.303954 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -7.896 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -97.727110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.727110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.727110 (E_RNA) where: Base-Base interactions energy: -44.430 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.371 local terms energy: -52.926103 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -8.814 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -6.723 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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -98.101842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.101842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.101842 (E_RNA) where: Base-Base interactions energy: -37.121 where: short stacking energy: -37.121 Base-Backbone interact. energy: -0.115 local terms energy: -60.866011 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -9.704 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -88.855125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.855125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.855125 (E_RNA) where: Base-Base interactions energy: -31.234 where: short stacking energy: -23.814 Base-Backbone interact. energy: 0.531 local terms energy: -58.152815 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: 3.566 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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -291.094446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.094446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.094446 (E_RNA) where: Base-Base interactions energy: -198.471 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.646 local terms energy: -91.977512 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -294.304245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.304245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.304245 (E_RNA) where: Base-Base interactions energy: -198.416 where: short stacking energy: -81.827 Base-Backbone interact. energy: 0.214 local terms energy: -96.102318 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -25.015 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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -296.591542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.591542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.591542 (E_RNA) where: Base-Base interactions energy: -207.127 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.020 local terms energy: -89.444985 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -233.819197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.819197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.819197 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.358 local terms energy: -79.528185 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -220.354951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.354951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.354951 (E_RNA) where: Base-Base interactions energy: -144.538 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.669 local terms energy: -75.148216 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -207.436017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.436017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.436017 (E_RNA) where: Base-Base interactions energy: -135.502 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.703 local terms energy: -71.231623 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -109.563004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.563004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.563004 (E_RNA) where: Base-Base interactions energy: -36.094 where: short stacking energy: -32.584 Base-Backbone interact. energy: 0.068 local terms energy: -73.537255 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -5.576 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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -119.335442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.335442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.335442 (E_RNA) where: Base-Base interactions energy: -48.616 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.304 local terms energy: -70.415578 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -97.079556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.079556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.079556 (E_RNA) where: Base-Base interactions energy: -38.034 where: short stacking energy: -32.433 Base-Backbone interact. energy: -0.243 local terms energy: -58.803194 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -13.323 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -92.789701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.789701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.789701 (E_RNA) where: Base-Base interactions energy: -37.547 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.055 local terms energy: -55.188283 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -307.570808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.570808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.570808 (E_RNA) where: Base-Base interactions energy: -212.901 where: short stacking energy: -82.988 Base-Backbone interact. energy: -0.297 local terms energy: -94.372962 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -26.907 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: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -289.632165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.632165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.632165 (E_RNA) where: Base-Base interactions energy: -197.470 where: short stacking energy: -72.247 Base-Backbone interact. energy: -0.004 local terms energy: -92.158319 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -295.357920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.357920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.357920 (E_RNA) where: Base-Base interactions energy: -200.018 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.010 local terms energy: -95.329934 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -27.605 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -236.662671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.662671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.662671 (E_RNA) where: Base-Base interactions energy: -146.117 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.100 local terms energy: -90.445946 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -207.341277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.341277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.341277 (E_RNA) where: Base-Base interactions energy: -132.098 where: short stacking energy: -63.485 Base-Backbone interact. energy: -0.167 local terms energy: -75.076221 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -17.719 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -209.155396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.155396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.155396 (E_RNA) where: Base-Base interactions energy: -128.662 where: short stacking energy: -68.507 Base-Backbone interact. energy: -0.065 local terms energy: -80.428676 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -126.214577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.214577 (E_RNA) where: Base-Base interactions energy: -53.266 where: short stacking energy: -37.175 Base-Backbone interact. energy: -0.302 local terms energy: -72.646649 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -137.540658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.540658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.540658 (E_RNA) where: Base-Base interactions energy: -73.913 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.458 local terms energy: -63.168798 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -94.270887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.270887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.270887 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -21.691 Base-Backbone interact. energy: -0.283 local terms energy: -53.873650 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: 7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -83.450804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.450804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.450804 (E_RNA) where: Base-Base interactions energy: -30.616 where: short stacking energy: -19.833 Base-Backbone interact. energy: -0.395 local terms energy: -52.439746 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -8.924 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: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -308.564049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.564049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.564049 (E_RNA) where: Base-Base interactions energy: -210.151 where: short stacking energy: -83.998 Base-Backbone interact. energy: 0.562 local terms energy: -98.974835 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -298.043070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.043070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.043070 (E_RNA) where: Base-Base interactions energy: -205.830 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.332 local terms energy: -91.880799 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -288.538689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.538689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.538689 (E_RNA) where: Base-Base interactions energy: -195.923 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.084 local terms energy: -92.531627 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -25.888 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: 113 Temperature: 1.050000 Total energy: -219.111148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.111148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.111148 (E_RNA) where: Base-Base interactions energy: -141.142 where: short stacking energy: -55.997 Base-Backbone interact. energy: -0.675 local terms energy: -77.293643 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -10.528 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -208.948161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.948161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.948161 (E_RNA) where: Base-Base interactions energy: -135.063 where: short stacking energy: -54.713 Base-Backbone interact. energy: 0.134 local terms energy: -74.019585 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -215.782044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.782044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.782044 (E_RNA) where: Base-Base interactions energy: -138.196 where: short stacking energy: -61.201 Base-Backbone interact. energy: 0.016 local terms energy: -77.602079 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -13.088 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -172.786718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.786718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.786718 (E_RNA) where: Base-Base interactions energy: -101.886 where: short stacking energy: -54.948 Base-Backbone interact. energy: -0.154 local terms energy: -70.747473 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -124.439962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.439962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.439962 (E_RNA) where: Base-Base interactions energy: -65.788 where: short stacking energy: -31.065 Base-Backbone interact. energy: -0.186 local terms energy: -58.466126 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -105.394863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.394863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.394863 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -37.501 Base-Backbone interact. energy: -0.345 local terms energy: -66.821292 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -92.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.928404 (E_RNA) where: Base-Base interactions energy: -39.746 where: short stacking energy: -25.576 Base-Backbone interact. energy: -0.694 local terms energy: -52.488730 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -307.433823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.433823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.433823 (E_RNA) where: Base-Base interactions energy: -214.902 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.057 local terms energy: -92.474555 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -29.726 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -310.447358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.447358 (E_RNA) where: Base-Base interactions energy: -212.339 where: short stacking energy: -86.058 Base-Backbone interact. energy: -0.002 local terms energy: -98.106310 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -303.658779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.658779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.658779 (E_RNA) where: Base-Base interactions energy: -215.556 where: short stacking energy: -88.624 Base-Backbone interact. energy: -0.062 local terms energy: -88.041263 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -201.772494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.772494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.772494 (E_RNA) where: Base-Base interactions energy: -130.071 where: short stacking energy: -58.815 Base-Backbone interact. energy: -0.255 local terms energy: -71.445931 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -215.940580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.940580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.940580 (E_RNA) where: Base-Base interactions energy: -143.539 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.142 local terms energy: -72.258870 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -214.068168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.068168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.068168 (E_RNA) where: Base-Base interactions energy: -127.750 where: short stacking energy: -68.125 Base-Backbone interact. energy: -0.428 local terms energy: -85.890759 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -21.333 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -173.105039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.105039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.105039 (E_RNA) where: Base-Base interactions energy: -108.285 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.018 local terms energy: -64.802328 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -4.730 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -118.633096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.633096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.633096 (E_RNA) where: Base-Base interactions energy: -60.725 where: short stacking energy: -40.236 Base-Backbone interact. energy: -1.179 local terms energy: -56.729536 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -11.703 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: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -100.573779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.573779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.573779 (E_RNA) where: Base-Base interactions energy: -44.302 where: short stacking energy: -46.102 Base-Backbone interact. energy: -0.044 local terms energy: -56.227982 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -12.159 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: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -93.957345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.957345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.957345 (E_RNA) where: Base-Base interactions energy: -36.797 where: short stacking energy: -32.820 Base-Backbone interact. energy: -0.156 local terms energy: -57.004369 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -312.694844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.694844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.694844 (E_RNA) where: Base-Base interactions energy: -215.814 where: short stacking energy: -88.525 Base-Backbone interact. energy: -0.009 local terms energy: -96.871589 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -27.241 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -298.041151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.041151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.041151 (E_RNA) where: Base-Base interactions energy: -201.087 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.009 local terms energy: -96.945138 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -300.019028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.019028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.019028 (E_RNA) where: Base-Base interactions energy: -219.104 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.101 local terms energy: -80.813325 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -25.651 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -217.204431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.204431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.204431 (E_RNA) where: Base-Base interactions energy: -138.190 where: short stacking energy: -64.097 Base-Backbone interact. energy: -0.110 local terms energy: -78.904540 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -12.868 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: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -204.016920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.016920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.016920 (E_RNA) where: Base-Base interactions energy: -134.068 where: short stacking energy: -56.081 Base-Backbone interact. energy: -0.913 local terms energy: -69.036095 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -9.880 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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -206.900985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.900985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.900985 (E_RNA) where: Base-Base interactions energy: -129.499 where: short stacking energy: -55.911 Base-Backbone interact. energy: -0.610 local terms energy: -76.791892 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -176.214874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.214874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.214874 (E_RNA) where: Base-Base interactions energy: -100.401 where: short stacking energy: -55.292 Base-Backbone interact. energy: -0.228 local terms energy: -75.585631 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -11.678 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: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -90.360190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.360190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.360190 (E_RNA) where: Base-Base interactions energy: -31.818 where: short stacking energy: -27.852 Base-Backbone interact. energy: 0.014 local terms energy: -58.556261 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: 0.132 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: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -97.509066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.509066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.509066 (E_RNA) where: Base-Base interactions energy: -42.965 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.377 local terms energy: -54.166693 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -94.134861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.134861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.134861 (E_RNA) where: Base-Base interactions energy: -24.118 where: short stacking energy: -23.583 Base-Backbone interact. energy: -0.068 local terms energy: -69.949523 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -305.408829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.408829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.408829 (E_RNA) where: Base-Base interactions energy: -210.365 where: short stacking energy: -90.771 Base-Backbone interact. energy: -0.002 local terms energy: -95.042529 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -16.999 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -296.207765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.207765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.207765 (E_RNA) where: Base-Base interactions energy: -206.431 where: short stacking energy: -91.774 Base-Backbone interact. energy: -0.288 local terms energy: -89.488737 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -300.012244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.012244 (E_RNA) where: Base-Base interactions energy: -213.737 where: short stacking energy: -82.788 Base-Backbone interact. energy: 1.035 local terms energy: -87.309489 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -26.085 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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -222.332053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.332053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.332053 (E_RNA) where: Base-Base interactions energy: -143.069 where: short stacking energy: -64.386 Base-Backbone interact. energy: 0.920 local terms energy: -80.183688 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -210.318365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.318365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.318365 (E_RNA) where: Base-Base interactions energy: -135.496 where: short stacking energy: -58.971 Base-Backbone interact. energy: -0.502 local terms energy: -74.320013 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -9.450 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: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -213.937855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.937855 (E_RNA) where: Base-Base interactions energy: -140.666 where: short stacking energy: -69.563 Base-Backbone interact. energy: -0.321 local terms energy: -72.951426 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -180.346700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.346700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.346700 (E_RNA) where: Base-Base interactions energy: -107.572 where: short stacking energy: -58.309 Base-Backbone interact. energy: -0.067 local terms energy: -72.708200 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -13.992 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: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -111.558139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.558139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.558139 (E_RNA) where: Base-Base interactions energy: -42.680 where: short stacking energy: -26.460 Base-Backbone interact. energy: -0.901 local terms energy: -67.976381 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -121.764451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.764451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.764451 (E_RNA) where: Base-Base interactions energy: -60.449 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.103 local terms energy: -61.212409 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -97.283932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.283932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.283932 (E_RNA) where: Base-Base interactions energy: -39.946 where: short stacking energy: -26.064 Base-Backbone interact. energy: -1.917 local terms energy: -55.420620 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -7.585 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: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -307.242887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.242887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.242887 (E_RNA) where: Base-Base interactions energy: -209.164 where: short stacking energy: -92.263 Base-Backbone interact. energy: -0.041 local terms energy: -98.037673 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -296.463072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.463072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.463072 (E_RNA) where: Base-Base interactions energy: -203.330 where: short stacking energy: -82.273 Base-Backbone interact. energy: 1.606 local terms energy: -94.739186 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -284.558630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.558630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.558630 (E_RNA) where: Base-Base interactions energy: -194.932 where: short stacking energy: -87.697 Base-Backbone interact. energy: 1.166 local terms energy: -90.793006 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -28.246 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: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -226.144538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.144538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.144538 (E_RNA) where: Base-Base interactions energy: -143.306 where: short stacking energy: -63.054 Base-Backbone interact. energy: -0.213 local terms energy: -82.625135 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -8.465 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -216.632911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.632911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.632911 (E_RNA) where: Base-Base interactions energy: -135.601 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.863 local terms energy: -80.169181 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -18.452 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -200.323733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.323733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.323733 (E_RNA) where: Base-Base interactions energy: -131.925 where: short stacking energy: -58.126 Base-Backbone interact. energy: -0.267 local terms energy: -68.131707 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -171.595557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.595557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.595557 (E_RNA) where: Base-Base interactions energy: -106.762 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.316 local terms energy: -64.517774 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -157.909808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.909808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.909808 (E_RNA) where: Base-Base interactions energy: -96.518 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.248 local terms energy: -61.143759 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -8.470 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: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -95.242260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.242260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.242260 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -34.214 Base-Backbone interact. energy: 0.177 local terms energy: -61.205693 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -93.200747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.200747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.200747 (E_RNA) where: Base-Base interactions energy: -29.387 where: short stacking energy: -27.160 Base-Backbone interact. energy: 0.228 local terms energy: -64.041730 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -301.841885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.841885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.841885 (E_RNA) where: Base-Base interactions energy: -210.695 where: short stacking energy: -85.165 Base-Backbone interact. energy: -0.093 local terms energy: -91.054060 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -307.431616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.431616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.431616 (E_RNA) where: Base-Base interactions energy: -209.664 where: short stacking energy: -86.147 Base-Backbone interact. energy: -0.084 local terms energy: -97.683843 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -26.221 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -301.171605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.171605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.171605 (E_RNA) where: Base-Base interactions energy: -201.890 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.001 local terms energy: -99.280210 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -226.010308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.010308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.010308 (E_RNA) where: Base-Base interactions energy: -146.711 where: short stacking energy: -63.424 Base-Backbone interact. energy: -0.133 local terms energy: -79.167075 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -209.163727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.163727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.163727 (E_RNA) where: Base-Base interactions energy: -121.850 where: short stacking energy: -59.818 Base-Backbone interact. energy: -0.053 local terms energy: -87.260662 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -202.493849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.493849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.493849 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -59.359 Base-Backbone interact. energy: -0.254 local terms energy: -69.321417 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -13.018 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -175.786122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.786122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.786122 (E_RNA) where: Base-Base interactions energy: -106.200 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.575 local terms energy: -69.010840 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -102.907258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.907258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.907258 (E_RNA) where: Base-Base interactions energy: -34.956 where: short stacking energy: -34.956 Base-Backbone interact. energy: -0.187 local terms energy: -67.764176 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -104.669954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.669954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.669954 (E_RNA) where: Base-Base interactions energy: -49.607 where: short stacking energy: -29.284 Base-Backbone interact. energy: -0.492 local terms energy: -54.570532 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -3.663 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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -84.958135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.958135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.958135 (E_RNA) where: Base-Base interactions energy: -30.342 where: short stacking energy: -29.721 Base-Backbone interact. energy: -0.087 local terms energy: -54.528443 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -2.562 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: 119 Temperature: 0.900000 Total energy: -302.366863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.366863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.366863 (E_RNA) where: Base-Base interactions energy: -212.924 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.001 local terms energy: -89.441567 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -294.463545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.463545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.463545 (E_RNA) where: Base-Base interactions energy: -202.144 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.652 local terms energy: -91.667078 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.583 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -299.685624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.685624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.685624 (E_RNA) where: Base-Base interactions energy: -204.860 where: short stacking energy: -88.319 Base-Backbone interact. energy: -0.002 local terms energy: -94.823757 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -29.109 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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -226.011888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.011888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.011888 (E_RNA) where: Base-Base interactions energy: -157.273 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.238 local terms energy: -68.501409 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -2.458 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -211.707908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.707908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.707908 (E_RNA) where: Base-Base interactions energy: -131.959 where: short stacking energy: -60.200 Base-Backbone interact. energy: 0.625 local terms energy: -80.374207 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -206.117486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.117486 (E_RNA) where: Base-Base interactions energy: -131.922 where: short stacking energy: -65.243 Base-Backbone interact. energy: -0.768 local terms energy: -73.427529 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -189.233320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.233320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.233320 (E_RNA) where: Base-Base interactions energy: -116.663 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.259 local terms energy: -72.312193 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -12.782 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: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -94.956269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.956269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.956269 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.016 local terms energy: -57.935064 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -2.708 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -104.057238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.057238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.057238 (E_RNA) where: Base-Base interactions energy: -41.336 where: short stacking energy: -14.373 Base-Backbone interact. energy: -0.531 local terms energy: -62.190316 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -116.071488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.071488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.071488 (E_RNA) where: Base-Base interactions energy: -55.710 where: short stacking energy: -32.184 Base-Backbone interact. energy: -0.039 local terms energy: -60.322214 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -304.707026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.707026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.707026 (E_RNA) where: Base-Base interactions energy: -211.081 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.002 local terms energy: -93.624773 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -26.009 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -298.382740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.382740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.382740 (E_RNA) where: Base-Base interactions energy: -204.804 where: short stacking energy: -78.740 Base-Backbone interact. energy: -0.050 local terms energy: -93.529612 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -299.186061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.186061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.186061 (E_RNA) where: Base-Base interactions energy: -206.299 where: short stacking energy: -90.248 Base-Backbone interact. energy: -0.002 local terms energy: -92.885004 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -25.869 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -231.688169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.688169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.688169 (E_RNA) where: Base-Base interactions energy: -161.349 where: short stacking energy: -64.386 Base-Backbone interact. energy: -0.988 local terms energy: -69.351133 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -206.741833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.741833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.741833 (E_RNA) where: Base-Base interactions energy: -125.358 where: short stacking energy: -65.053 Base-Backbone interact. energy: -0.127 local terms energy: -81.256801 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -214.782241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.782241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.782241 (E_RNA) where: Base-Base interactions energy: -134.268 where: short stacking energy: -66.262 Base-Backbone interact. energy: -0.102 local terms energy: -80.412589 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -17.384 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -200.987508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.987508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.987508 (E_RNA) where: Base-Base interactions energy: -122.606 where: short stacking energy: -54.307 Base-Backbone interact. energy: -0.076 local terms energy: -78.306140 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -97.384771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.384771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.384771 (E_RNA) where: Base-Base interactions energy: -38.415 where: short stacking energy: -32.871 Base-Backbone interact. energy: 0.149 local terms energy: -59.118477 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -113.825427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.825427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.825427 (E_RNA) where: Base-Base interactions energy: -54.814 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.251 local terms energy: -58.761086 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -10.459 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: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -106.848941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.848941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.848941 (E_RNA) where: Base-Base interactions energy: -48.308 where: short stacking energy: -23.821 Base-Backbone interact. energy: -0.575 local terms energy: -57.966085 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -313.536191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.536191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.536191 (E_RNA) where: Base-Base interactions energy: -216.880 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.084 local terms energy: -96.572640 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -27.672 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -307.175059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.175059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.175059 (E_RNA) where: Base-Base interactions energy: -213.280 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.667 local terms energy: -93.227102 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -302.754639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.754639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.754639 (E_RNA) where: Base-Base interactions energy: -206.668 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.008 local terms energy: -96.079569 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -246.763923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.763923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.763923 (E_RNA) where: Base-Base interactions energy: -165.819 where: short stacking energy: -66.012 Base-Backbone interact. energy: -0.066 local terms energy: -80.878528 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -14.840 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -199.845570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.845570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.845570 (E_RNA) where: Base-Base interactions energy: -125.589 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.093 local terms energy: -74.163744 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -190.802920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.802920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.802920 (E_RNA) where: Base-Base interactions energy: -122.195 where: short stacking energy: -52.111 Base-Backbone interact. energy: -0.166 local terms energy: -68.442223 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -9.320 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: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -199.954445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.954445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.954445 (E_RNA) where: Base-Base interactions energy: -132.781 where: short stacking energy: -54.752 Base-Backbone interact. energy: 0.133 local terms energy: -67.306662 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -124.945174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.945174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.945174 (E_RNA) where: Base-Base interactions energy: -68.496 where: short stacking energy: -37.551 Base-Backbone interact. energy: -0.009 local terms energy: -56.441098 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -99.475524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.475524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.475524 (E_RNA) where: Base-Base interactions energy: -40.025 where: short stacking energy: -33.429 Base-Backbone interact. energy: -0.597 local terms energy: -58.854014 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -1.355 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: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -84.273257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.273257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.273257 (E_RNA) where: Base-Base interactions energy: -28.085 where: short stacking energy: -26.338 Base-Backbone interact. energy: -0.098 local terms energy: -56.089980 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: 0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -299.938809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.938809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.938809 (E_RNA) where: Base-Base interactions energy: -207.408 where: short stacking energy: -81.180 Base-Backbone interact. energy: -0.121 local terms energy: -92.410275 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -304.367313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.367313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.367313 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.363 local terms energy: -97.412492 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -294.037193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.037193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.037193 (E_RNA) where: Base-Base interactions energy: -206.169 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.074 local terms energy: -87.793996 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -225.356930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.356930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.356930 (E_RNA) where: Base-Base interactions energy: -150.634 where: short stacking energy: -56.022 Base-Backbone interact. energy: -0.218 local terms energy: -74.504647 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -13.233 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: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -212.697654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.697654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.697654 (E_RNA) where: Base-Base interactions energy: -132.984 where: short stacking energy: -63.072 Base-Backbone interact. energy: -0.187 local terms energy: -79.527103 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -19.661 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -205.184083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.184083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.184083 (E_RNA) where: Base-Base interactions energy: -130.858 where: short stacking energy: -68.067 Base-Backbone interact. energy: 0.001 local terms energy: -74.326503 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -19.418 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -185.472082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.472082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.472082 (E_RNA) where: Base-Base interactions energy: -112.590 where: short stacking energy: -54.083 Base-Backbone interact. energy: -0.253 local terms energy: -72.629135 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -95.906039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.906039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.906039 (E_RNA) where: Base-Base interactions energy: -39.018 where: short stacking energy: -26.807 Base-Backbone interact. energy: -0.354 local terms energy: -56.533330 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -6.810 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -84.985639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.985639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.985639 (E_RNA) where: Base-Base interactions energy: -33.288 where: short stacking energy: -28.822 Base-Backbone interact. energy: -0.292 local terms energy: -51.405154 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -9.275 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -88.358563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.358563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.358563 (E_RNA) where: Base-Base interactions energy: -28.775 where: short stacking energy: -28.739 Base-Backbone interact. energy: -0.467 local terms energy: -59.116124 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -294.840646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.840646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.840646 (E_RNA) where: Base-Base interactions energy: -201.380 where: short stacking energy: -80.382 Base-Backbone interact. energy: -0.015 local terms energy: -93.446207 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -294.257877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.257877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.257877 (E_RNA) where: Base-Base interactions energy: -205.657 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.007 local terms energy: -88.594282 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -27.401 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -304.795705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.795705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.795705 (E_RNA) where: Base-Base interactions energy: -209.549 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.009 local terms energy: -95.237460 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -219.981100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.981100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.981100 (E_RNA) where: Base-Base interactions energy: -143.605 where: short stacking energy: -66.564 Base-Backbone interact. energy: -0.492 local terms energy: -75.884179 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -7.809 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -218.646126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.646126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.646126 (E_RNA) where: Base-Base interactions energy: -141.617 where: short stacking energy: -56.155 Base-Backbone interact. energy: -0.061 local terms energy: -76.968010 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -197.163291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.163291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.163291 (E_RNA) where: Base-Base interactions energy: -115.414 where: short stacking energy: -56.541 Base-Backbone interact. energy: -0.747 local terms energy: -81.002196 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -209.981732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.981732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.981732 (E_RNA) where: Base-Base interactions energy: -130.773 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.036 local terms energy: -79.173050 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -95.994515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.994515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.994515 (E_RNA) where: Base-Base interactions energy: -29.318 where: short stacking energy: -29.318 Base-Backbone interact. energy: 0.507 local terms energy: -67.183291 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -104.814690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.814690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.814690 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.773 local terms energy: -61.402931 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -93.232029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.232029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.232029 (E_RNA) where: Base-Base interactions energy: -39.080 where: short stacking energy: -39.580 Base-Backbone interact. energy: -0.122 local terms energy: -54.030351 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -11.924 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -310.261086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.261086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.261086 (E_RNA) where: Base-Base interactions energy: -219.462 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.455 local terms energy: -90.344328 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -296.335657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.335657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.335657 (E_RNA) where: Base-Base interactions energy: -212.460 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.877 local terms energy: -82.997964 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -10.762 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -298.562333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.562333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.562333 (E_RNA) where: Base-Base interactions energy: -205.682 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.002 local terms energy: -92.877864 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -24.117 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -216.800559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.800559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.800559 (E_RNA) where: Base-Base interactions energy: -145.640 where: short stacking energy: -60.602 Base-Backbone interact. energy: -0.464 local terms energy: -70.696267 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -220.280246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.280246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.280246 (E_RNA) where: Base-Base interactions energy: -139.590 where: short stacking energy: -68.869 Base-Backbone interact. energy: -0.001 local terms energy: -80.689604 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -195.807395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.807395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.807395 (E_RNA) where: Base-Base interactions energy: -131.394 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.985 local terms energy: -63.428130 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -12.067 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -200.862977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.862977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.862977 (E_RNA) where: Base-Base interactions energy: -125.294 where: short stacking energy: -54.586 Base-Backbone interact. energy: -0.246 local terms energy: -75.322551 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -15.352 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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -93.303634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.303634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.303634 (E_RNA) where: Base-Base interactions energy: -29.478 where: short stacking energy: -27.440 Base-Backbone interact. energy: -0.438 local terms energy: -63.387531 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: 2.694 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: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -96.357142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.357142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.357142 (E_RNA) where: Base-Base interactions energy: -38.479 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.109 local terms energy: -57.769505 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -2.830 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: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -81.397889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.397889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.397889 (E_RNA) where: Base-Base interactions energy: -18.701 where: short stacking energy: -19.352 Base-Backbone interact. energy: -0.034 local terms energy: -62.662574 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: 3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -306.226177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.226177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.226177 (E_RNA) where: Base-Base interactions energy: -211.887 where: short stacking energy: -83.883 Base-Backbone interact. energy: -0.097 local terms energy: -94.242194 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -304.033318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.033318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.033318 (E_RNA) where: Base-Base interactions energy: -204.848 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.015 local terms energy: -99.169755 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -27.225 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -291.633667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.633667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.633667 (E_RNA) where: Base-Base interactions energy: -205.930 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.472 local terms energy: -85.231697 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -216.797362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.797362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.797362 (E_RNA) where: Base-Base interactions energy: -136.832 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.085 local terms energy: -79.879944 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -11.655 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -221.708459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.708459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.708459 (E_RNA) where: Base-Base interactions energy: -143.853 where: short stacking energy: -58.296 Base-Backbone interact. energy: -0.708 local terms energy: -77.147632 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -224.935933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.935933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.935933 (E_RNA) where: Base-Base interactions energy: -141.643 where: short stacking energy: -62.308 Base-Backbone interact. energy: -0.084 local terms energy: -83.208999 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -200.616091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.616091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.616091 (E_RNA) where: Base-Base interactions energy: -122.691 where: short stacking energy: -57.972 Base-Backbone interact. energy: -0.250 local terms energy: -77.675314 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -14.585 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -106.509912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.509912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.509912 (E_RNA) where: Base-Base interactions energy: -40.416 where: short stacking energy: -33.316 Base-Backbone interact. energy: -1.277 local terms energy: -64.816958 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -4.718 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -108.463550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.463550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.463550 (E_RNA) where: Base-Base interactions energy: -47.927 where: short stacking energy: -44.421 Base-Backbone interact. energy: -0.109 local terms energy: -60.428134 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -8.058 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -85.618237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.618237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.618237 (E_RNA) where: Base-Base interactions energy: -27.496 where: short stacking energy: -17.795 Base-Backbone interact. energy: -0.548 local terms energy: -57.574001 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -317.379668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.379668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.379668 (E_RNA) where: Base-Base interactions energy: -215.754 where: short stacking energy: -90.046 Base-Backbone interact. energy: -0.088 local terms energy: -101.538178 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -29.944 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: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -300.365384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.365384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.365384 (E_RNA) where: Base-Base interactions energy: -206.966 where: short stacking energy: -84.225 Base-Backbone interact. energy: 0.031 local terms energy: -93.430048 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -293.904595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.904595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.904595 (E_RNA) where: Base-Base interactions energy: -198.652 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.024 local terms energy: -95.227910 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -27.783 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: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -220.398779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.398779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.398779 (E_RNA) where: Base-Base interactions energy: -147.203 where: short stacking energy: -75.151 Base-Backbone interact. energy: -0.268 local terms energy: -72.927786 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -19.526 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -245.418516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.418516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.418516 (E_RNA) where: Base-Base interactions energy: -157.375 where: short stacking energy: -80.522 Base-Backbone interact. energy: -0.076 local terms energy: -87.967272 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -24.627 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -207.239394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.239394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.239394 (E_RNA) where: Base-Base interactions energy: -122.607 where: short stacking energy: -45.972 Base-Backbone interact. energy: -1.166 local terms energy: -83.466492 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -14.467 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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -211.353580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.353580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.353580 (E_RNA) where: Base-Base interactions energy: -130.645 where: short stacking energy: -69.524 Base-Backbone interact. energy: -0.228 local terms energy: -80.480281 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -103.204302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.204302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.204302 (E_RNA) where: Base-Base interactions energy: -39.971 where: short stacking energy: -39.718 Base-Backbone interact. energy: -0.042 local terms energy: -63.191689 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -120.537598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.537598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.537598 (E_RNA) where: Base-Base interactions energy: -59.665 where: short stacking energy: -29.593 Base-Backbone interact. energy: -0.788 local terms energy: -60.084995 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -1.834 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: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -86.850327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.850327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.850327 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -16.939 Base-Backbone interact. energy: -0.122 local terms energy: -53.020464 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -300.072192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.072192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.072192 (E_RNA) where: Base-Base interactions energy: -208.972 where: short stacking energy: -78.433 Base-Backbone interact. energy: -0.028 local terms energy: -91.071970 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -23.387 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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -299.483958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.483958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.483958 (E_RNA) where: Base-Base interactions energy: -203.859 where: short stacking energy: -86.556 Base-Backbone interact. energy: 1.053 local terms energy: -96.677718 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -28.002 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: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -291.303216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.303216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.303216 (E_RNA) where: Base-Base interactions energy: -209.201 where: short stacking energy: -81.412 Base-Backbone interact. energy: -0.003 local terms energy: -82.098954 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -232.221081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.221081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.221081 (E_RNA) where: Base-Base interactions energy: -148.951 where: short stacking energy: -76.170 Base-Backbone interact. energy: -0.001 local terms energy: -83.268309 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -233.066662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.066662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.066662 (E_RNA) where: Base-Base interactions energy: -150.390 where: short stacking energy: -67.430 Base-Backbone interact. energy: -0.168 local terms energy: -82.508374 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -206.240188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.240188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.240188 (E_RNA) where: Base-Base interactions energy: -133.002 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.284 local terms energy: -72.954877 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -188.927890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.927890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.927890 (E_RNA) where: Base-Base interactions energy: -123.380 where: short stacking energy: -48.495 Base-Backbone interact. energy: -0.020 local terms energy: -65.527865 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -132.358934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.358934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.358934 (E_RNA) where: Base-Base interactions energy: -81.379 where: short stacking energy: -50.184 Base-Backbone interact. energy: 2.477 local terms energy: -53.457162 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -9.544 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -106.976419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.976419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.976419 (E_RNA) where: Base-Base interactions energy: -43.446 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.307 local terms energy: -63.223478 where: bonds (distance) C4'-P energy: -9.127 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -94.266086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.266086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.266086 (E_RNA) where: Base-Base interactions energy: -47.905 where: short stacking energy: -47.905 Base-Backbone interact. energy: -0.222 local terms energy: -46.139062 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -307.801318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.801318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.801318 (E_RNA) where: Base-Base interactions energy: -215.444 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.003 local terms energy: -92.353936 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -28.374 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -293.833088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.833088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.833088 (E_RNA) where: Base-Base interactions energy: -201.573 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.065 local terms energy: -92.195283 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -300.541590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.541590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.541590 (E_RNA) where: Base-Base interactions energy: -212.663 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.025 local terms energy: -87.853878 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -230.318884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.318884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.318884 (E_RNA) where: Base-Base interactions energy: -142.352 where: short stacking energy: -68.603 Base-Backbone interact. energy: 2.159 local terms energy: -90.126056 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -20.174 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: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -238.271336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.271336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.271336 (E_RNA) where: Base-Base interactions energy: -153.744 where: short stacking energy: -58.650 Base-Backbone interact. energy: -0.519 local terms energy: -84.008389 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -202.623181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.623181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.623181 (E_RNA) where: Base-Base interactions energy: -126.714 where: short stacking energy: -59.380 Base-Backbone interact. energy: 0.309 local terms energy: -76.218251 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -211.529036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.529036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.529036 (E_RNA) where: Base-Base interactions energy: -134.199 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.369 local terms energy: -76.961311 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -101.458227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.458227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.458227 (E_RNA) where: Base-Base interactions energy: -31.987 where: short stacking energy: -27.213 Base-Backbone interact. energy: 0.228 local terms energy: -69.699527 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -94.835471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.835471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.835471 (E_RNA) where: Base-Base interactions energy: -37.805 where: short stacking energy: -27.077 Base-Backbone interact. energy: -0.208 local terms energy: -56.822471 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -95.303011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.303011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.303011 (E_RNA) where: Base-Base interactions energy: -39.334 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.278 local terms energy: -55.690652 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -301.787762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.787762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.787762 (E_RNA) where: Base-Base interactions energy: -212.863 where: short stacking energy: -88.950 Base-Backbone interact. energy: -0.005 local terms energy: -88.919775 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -302.958491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.958491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.958491 (E_RNA) where: Base-Base interactions energy: -209.119 where: short stacking energy: -83.947 Base-Backbone interact. energy: -0.310 local terms energy: -93.529015 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -300.984583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.984583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.984583 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -80.363 Base-Backbone interact. energy: -0.006 local terms energy: -89.462157 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -250.880108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.880108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.880108 (E_RNA) where: Base-Base interactions energy: -169.953 where: short stacking energy: -73.361 Base-Backbone interact. energy: -1.014 local terms energy: -79.913471 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -18.685 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: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -229.437643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.437643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.437643 (E_RNA) where: Base-Base interactions energy: -149.827 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.501 local terms energy: -79.108812 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -188.094030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.094030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.094030 (E_RNA) where: Base-Base interactions energy: -120.805 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.197 local terms energy: -67.091615 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -190.003075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.003075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.003075 (E_RNA) where: Base-Base interactions energy: -118.217 where: short stacking energy: -52.324 Base-Backbone interact. energy: -0.152 local terms energy: -71.634138 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -10.013 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: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -95.961912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.961912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.961912 (E_RNA) where: Base-Base interactions energy: -43.257 where: short stacking energy: -33.732 Base-Backbone interact. energy: -1.140 local terms energy: -51.564871 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: 0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -101.238971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.238971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.238971 (E_RNA) where: Base-Base interactions energy: -48.446 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.290 local terms energy: -52.502819 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -7.970 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: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -104.855646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.855646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.855646 (E_RNA) where: Base-Base interactions energy: -47.512 where: short stacking energy: -34.785 Base-Backbone interact. energy: -1.586 local terms energy: -55.757821 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.536 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: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -304.137008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.137008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.137008 (E_RNA) where: Base-Base interactions energy: -210.809 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.002 local terms energy: -93.326378 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -304.413581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.413581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.413581 (E_RNA) where: Base-Base interactions energy: -211.371 where: short stacking energy: -86.060 Base-Backbone interact. energy: -0.008 local terms energy: -93.034944 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -292.384513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.384513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.384513 (E_RNA) where: Base-Base interactions energy: -204.848 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.123 local terms energy: -87.413961 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -11.262 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -255.797868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.797868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.797868 (E_RNA) where: Base-Base interactions energy: -170.654 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.475 local terms energy: -84.669332 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -17.116 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -208.547856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.547856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.547856 (E_RNA) where: Base-Base interactions energy: -129.057 where: short stacking energy: -54.688 Base-Backbone interact. energy: 0.460 local terms energy: -79.950393 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -204.766911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.766911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.766911 (E_RNA) where: Base-Base interactions energy: -129.636 where: short stacking energy: -62.330 Base-Backbone interact. energy: 0.380 local terms energy: -75.510292 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -99.844012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.844012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.844012 (E_RNA) where: Base-Base interactions energy: -41.212 where: short stacking energy: -27.588 Base-Backbone interact. energy: 0.875 local terms energy: -59.507039 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -10.569 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -172.966749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.966749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.966749 (E_RNA) where: Base-Base interactions energy: -104.725 where: short stacking energy: -42.261 Base-Backbone interact. energy: -1.090 local terms energy: -67.151954 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -107.864249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.864249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.864249 (E_RNA) where: Base-Base interactions energy: -48.012 where: short stacking energy: -33.370 Base-Backbone interact. energy: 0.363 local terms energy: -60.215902 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -98.354427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.354427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.354427 (E_RNA) where: Base-Base interactions energy: -41.490 where: short stacking energy: -38.528 Base-Backbone interact. energy: -0.259 local terms energy: -56.605588 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -9.068 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -311.173011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.173011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.173011 (E_RNA) where: Base-Base interactions energy: -206.830 where: short stacking energy: -80.723 Base-Backbone interact. energy: -0.056 local terms energy: -104.286700 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -302.881903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.881903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.881903 (E_RNA) where: Base-Base interactions energy: -208.095 where: short stacking energy: -93.347 Base-Backbone interact. energy: -0.044 local terms energy: -94.742949 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -28.379 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -295.446962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.446962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.446962 (E_RNA) where: Base-Base interactions energy: -200.896 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.045 local terms energy: -94.505881 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -254.414284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.414284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.414284 (E_RNA) where: Base-Base interactions energy: -175.563 where: short stacking energy: -68.972 Base-Backbone interact. energy: -0.628 local terms energy: -78.223133 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -10.638 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -213.705330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.705330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.705330 (E_RNA) where: Base-Base interactions energy: -131.620 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.034 local terms energy: -82.051683 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -197.574582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.574582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.574582 (E_RNA) where: Base-Base interactions energy: -122.642 where: short stacking energy: -60.760 Base-Backbone interact. energy: 0.794 local terms energy: -75.726767 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -112.740953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.740953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.740953 (E_RNA) where: Base-Base interactions energy: -44.143 where: short stacking energy: -34.235 Base-Backbone interact. energy: -0.129 local terms energy: -68.468861 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -176.718678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.718678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.718678 (E_RNA) where: Base-Base interactions energy: -107.092 where: short stacking energy: -48.756 Base-Backbone interact. energy: -0.150 local terms energy: -69.475931 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -93.076049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.076049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.076049 (E_RNA) where: Base-Base interactions energy: -42.839 where: short stacking energy: -33.803 Base-Backbone interact. energy: -0.367 local terms energy: -49.870899 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -91.114899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.114899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.114899 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -21.916 Base-Backbone interact. energy: -0.218 local terms energy: -47.029395 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: 1.460 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: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -310.895493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.895493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.895493 (E_RNA) where: Base-Base interactions energy: -216.952 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.534 local terms energy: -93.408882 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -300.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.434180 (E_RNA) where: Base-Base interactions energy: -205.908 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.084 local terms energy: -94.442038 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -28.183 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: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -297.818221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.818221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.818221 (E_RNA) where: Base-Base interactions energy: -202.652 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.294 local terms energy: -94.872199 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -252.300843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.300843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.300843 (E_RNA) where: Base-Base interactions energy: -165.187 where: short stacking energy: -64.757 Base-Backbone interact. energy: -0.236 local terms energy: -86.877763 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -18.241 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -217.946155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.946155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.946155 (E_RNA) where: Base-Base interactions energy: -133.673 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.064 local terms energy: -84.209060 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -215.382837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.382837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.382837 (E_RNA) where: Base-Base interactions energy: -137.396 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.228 local terms energy: -77.758956 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -185.648366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.648366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.648366 (E_RNA) where: Base-Base interactions energy: -111.190 where: short stacking energy: -47.044 Base-Backbone interact. energy: -0.389 local terms energy: -74.069779 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -11.039 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: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -98.300427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.300427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.300427 (E_RNA) where: Base-Base interactions energy: -35.746 where: short stacking energy: -32.433 Base-Backbone interact. energy: 0.583 local terms energy: -63.137374 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -5.300 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: 132 Temperature: 1.300000 Total energy: -100.086466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.086466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.086466 (E_RNA) where: Base-Base interactions energy: -45.849 where: short stacking energy: -12.400 Base-Backbone interact. energy: -0.817 local terms energy: -53.420350 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -90.242853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.242853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.242853 (E_RNA) where: Base-Base interactions energy: -29.700 where: short stacking energy: -25.568 Base-Backbone interact. energy: 3.074 local terms energy: -63.616312 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -5.600 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: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -303.891702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.891702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.891702 (E_RNA) where: Base-Base interactions energy: -210.650 where: short stacking energy: -78.756 Base-Backbone interact. energy: 0.328 local terms energy: -93.569978 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -295.604300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.604300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.604300 (E_RNA) where: Base-Base interactions energy: -213.060 where: short stacking energy: -87.671 Base-Backbone interact. energy: 0.024 local terms energy: -82.568381 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -300.013324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.013324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.013324 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -85.501 Base-Backbone interact. energy: -0.820 local terms energy: -95.009424 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -25.214 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -261.962882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.962882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.962882 (E_RNA) where: Base-Base interactions energy: -171.816 where: short stacking energy: -67.547 Base-Backbone interact. energy: 4.034 local terms energy: -94.180985 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -210.084155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.084155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.084155 (E_RNA) where: Base-Base interactions energy: -135.995 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.055 local terms energy: -74.034676 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -16.229 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -222.208474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.208474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.208474 (E_RNA) where: Base-Base interactions energy: -139.900 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.009 local terms energy: -82.300082 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -10.142 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: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -181.205056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.205056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.205056 (E_RNA) where: Base-Base interactions energy: -108.735 where: short stacking energy: -53.050 Base-Backbone interact. energy: -0.092 local terms energy: -72.378446 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -12.233 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -142.389002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.389002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.389002 (E_RNA) where: Base-Base interactions energy: -82.488 where: short stacking energy: -36.761 Base-Backbone interact. energy: -0.277 local terms energy: -59.624294 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -4.083 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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -97.934237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.934237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.934237 (E_RNA) where: Base-Base interactions energy: -28.230 where: short stacking energy: -28.230 Base-Backbone interact. energy: -0.094 local terms energy: -69.610235 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -8.808 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: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -92.877062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.877062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.877062 (E_RNA) where: Base-Base interactions energy: -25.885 where: short stacking energy: -19.603 Base-Backbone interact. energy: -0.163 local terms energy: -66.829177 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -306.856396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.856396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.856396 (E_RNA) where: Base-Base interactions energy: -217.569 where: short stacking energy: -94.058 Base-Backbone interact. energy: -0.103 local terms energy: -89.185010 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -28.462 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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -303.512749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.512749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.512749 (E_RNA) where: Base-Base interactions energy: -219.887 where: short stacking energy: -82.914 Base-Backbone interact. energy: 0.486 local terms energy: -84.112002 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -267.116620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.116620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.116620 (E_RNA) where: Base-Base interactions energy: -183.629 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.326 local terms energy: -83.161622 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -289.222711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.222711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.222711 (E_RNA) where: Base-Base interactions energy: -198.942 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.012 local terms energy: -90.268607 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -28.286 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -229.004182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.004182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.004182 (E_RNA) where: Base-Base interactions energy: -139.273 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.045 local terms energy: -89.685977 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -210.375855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.375855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.375855 (E_RNA) where: Base-Base interactions energy: -126.945 where: short stacking energy: -67.699 Base-Backbone interact. energy: -0.244 local terms energy: -83.186400 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -193.469858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.469858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.469858 (E_RNA) where: Base-Base interactions energy: -126.444 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.476 local terms energy: -66.549861 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -10.294 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -111.492326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.492326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.492326 (E_RNA) where: Base-Base interactions energy: -63.893 where: short stacking energy: -46.525 Base-Backbone interact. energy: -0.218 local terms energy: -47.381350 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -5.251 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -95.649223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.649223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.649223 (E_RNA) where: Base-Base interactions energy: -38.694 where: short stacking energy: -38.166 Base-Backbone interact. energy: -0.247 local terms energy: -56.708256 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -86.462346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.462346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.462346 (E_RNA) where: Base-Base interactions energy: -29.553 where: short stacking energy: -28.549 Base-Backbone interact. energy: -0.081 local terms energy: -56.828555 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -2.649 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -293.043901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.043901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.043901 (E_RNA) where: Base-Base interactions energy: -207.125 where: short stacking energy: -82.219 Base-Backbone interact. energy: -0.222 local terms energy: -85.696771 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -300.356617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.356617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.356617 (E_RNA) where: Base-Base interactions energy: -205.629 where: short stacking energy: -84.178 Base-Backbone interact. energy: -0.216 local terms energy: -94.511390 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -252.400753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.400753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.400753 (E_RNA) where: Base-Base interactions energy: -172.611 where: short stacking energy: -67.383 Base-Backbone interact. energy: -1.013 local terms energy: -78.776923 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -290.989840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.989840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.989840 (E_RNA) where: Base-Base interactions energy: -205.472 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.003 local terms energy: -85.515088 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -218.870382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.870382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.870382 (E_RNA) where: Base-Base interactions energy: -146.615 where: short stacking energy: -60.158 Base-Backbone interact. energy: -0.052 local terms energy: -72.203519 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -14.127 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -203.291397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.291397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.291397 (E_RNA) where: Base-Base interactions energy: -118.338 where: short stacking energy: -47.426 Base-Backbone interact. energy: -0.811 local terms energy: -84.142308 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -16.663 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -181.820783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.820783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.820783 (E_RNA) where: Base-Base interactions energy: -117.171 where: short stacking energy: -58.154 Base-Backbone interact. energy: -0.166 local terms energy: -64.484302 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: -10.643 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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -104.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.368374 (E_RNA) where: Base-Base interactions energy: -49.339 where: short stacking energy: -34.265 Base-Backbone interact. energy: 0.347 local terms energy: -55.377243 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -9.917 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -6.935 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: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -91.422249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.422249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.422249 (E_RNA) where: Base-Base interactions energy: -40.007 where: short stacking energy: -26.656 Base-Backbone interact. energy: 0.607 local terms energy: -52.021637 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: 1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -81.922485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.922485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.922485 (E_RNA) where: Base-Base interactions energy: -40.115 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.428 local terms energy: -41.379750 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: 3.408 tors. eta vs tors. theta energy: 1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -304.926659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.926659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.926659 (E_RNA) where: Base-Base interactions energy: -212.335 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.002 local terms energy: -92.589906 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -302.369414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.369414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.369414 (E_RNA) where: Base-Base interactions energy: -210.509 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.016 local terms energy: -91.844620 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -26.145 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -296.084756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.084756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.084756 (E_RNA) where: Base-Base interactions energy: -199.246 where: short stacking energy: -83.873 Base-Backbone interact. energy: -0.040 local terms energy: -96.798796 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -250.550815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.550815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.550815 (E_RNA) where: Base-Base interactions energy: -171.418 where: short stacking energy: -72.022 Base-Backbone interact. energy: -0.056 local terms energy: -79.076956 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -213.494648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.494648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.494648 (E_RNA) where: Base-Base interactions energy: -136.836 where: short stacking energy: -58.812 Base-Backbone interact. energy: -0.170 local terms energy: -76.489237 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -12.976 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -215.146635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.146635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.146635 (E_RNA) where: Base-Base interactions energy: -131.541 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.238 local terms energy: -83.367755 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -176.950935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.950935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.950935 (E_RNA) where: Base-Base interactions energy: -108.057 where: short stacking energy: -50.745 Base-Backbone interact. energy: -0.137 local terms energy: -68.756910 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -96.884001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.884001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.884001 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -30.287 Base-Backbone interact. energy: -0.647 local terms energy: -54.477994 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -8.397 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: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -96.749130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.749130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.749130 (E_RNA) where: Base-Base interactions energy: -38.087 where: short stacking energy: -38.087 Base-Backbone interact. energy: -0.058 local terms energy: -58.603605 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -93.466447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.466447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.466447 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -41.697 Base-Backbone interact. energy: 0.307 local terms energy: -51.725771 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -311.570877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.570877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.570877 (E_RNA) where: Base-Base interactions energy: -216.393 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.122 local terms energy: -95.056139 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -26.145 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -297.717415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.717415 (E_RNA) where: Base-Base interactions energy: -205.888 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.000 local terms energy: -91.829278 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -26.341 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -286.099616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.099616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.099616 (E_RNA) where: Base-Base interactions energy: -199.017 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.646 local terms energy: -86.437046 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -263.610856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.610856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.610856 (E_RNA) where: Base-Base interactions energy: -177.933 where: short stacking energy: -82.728 Base-Backbone interact. energy: -0.005 local terms energy: -85.672879 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -207.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.468490 (E_RNA) where: Base-Base interactions energy: -124.873 where: short stacking energy: -62.198 Base-Backbone interact. energy: -0.928 local terms energy: -81.667464 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -205.682951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.682951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.682951 (E_RNA) where: Base-Base interactions energy: -130.024 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.068 local terms energy: -75.591304 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -14.400 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -208.972044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.972044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.972044 (E_RNA) where: Base-Base interactions energy: -138.016 where: short stacking energy: -69.588 Base-Backbone interact. energy: -0.299 local terms energy: -70.657139 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -112.853955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.853955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.853955 (E_RNA) where: Base-Base interactions energy: -57.272 where: short stacking energy: -34.185 Base-Backbone interact. energy: 0.150 local terms energy: -55.732449 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -7.856 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: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -93.586290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.586290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.586290 (E_RNA) where: Base-Base interactions energy: -28.100 where: short stacking energy: -28.100 Base-Backbone interact. energy: -0.058 local terms energy: -65.427714 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -10.848 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -114.953410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.953410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.953410 (E_RNA) where: Base-Base interactions energy: -59.680 where: short stacking energy: -25.830 Base-Backbone interact. energy: -0.723 local terms energy: -54.550217 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -11.923 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: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -307.040344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.040344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.040344 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -85.079 Base-Backbone interact. energy: -0.121 local terms energy: -102.402871 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -299.691242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.691242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.691242 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.006 local terms energy: -88.061491 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -294.230228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.230228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.230228 (E_RNA) where: Base-Base interactions energy: -203.356 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.005 local terms energy: -90.869162 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -257.381260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.381260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.381260 (E_RNA) where: Base-Base interactions energy: -165.616 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.268 local terms energy: -91.497476 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -22.586 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -192.000783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.000783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.000783 (E_RNA) where: Base-Base interactions energy: -124.075 where: short stacking energy: -50.991 Base-Backbone interact. energy: -0.334 local terms energy: -67.592745 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -2.661 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -206.889975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.889975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.889975 (E_RNA) where: Base-Base interactions energy: -133.286 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.369 local terms energy: -73.234981 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -16.633 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: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -213.878195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.878195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.878195 (E_RNA) where: Base-Base interactions energy: -130.981 where: short stacking energy: -69.776 Base-Backbone interact. energy: -0.067 local terms energy: -82.830958 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -19.521 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: 138 Temperature: 1.250000 Total energy: -106.732452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.732452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.732452 (E_RNA) where: Base-Base interactions energy: -49.378 where: short stacking energy: -32.908 Base-Backbone interact. energy: 0.509 local terms energy: -57.862894 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -4.769 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: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -167.566258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.566258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.566258 (E_RNA) where: Base-Base interactions energy: -99.726 where: short stacking energy: -51.783 Base-Backbone interact. energy: 1.245 local terms energy: -69.085326 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -99.142796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.142796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.142796 (E_RNA) where: Base-Base interactions energy: -46.350 where: short stacking energy: -37.527 Base-Backbone interact. energy: -0.154 local terms energy: -52.639519 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -302.886809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.886809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.886809 (E_RNA) where: Base-Base interactions energy: -214.584 where: short stacking energy: -89.371 Base-Backbone interact. energy: 4.233 local terms energy: -92.535972 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -299.485791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.485791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.485791 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -80.970 Base-Backbone interact. energy: -0.105 local terms energy: -98.414174 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -27.470 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: 139 Temperature: 1.000000 Total energy: -302.980409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.980409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.980409 (E_RNA) where: Base-Base interactions energy: -205.062 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.085 local terms energy: -97.833413 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -276.791153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.791153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.791153 (E_RNA) where: Base-Base interactions energy: -182.236 where: short stacking energy: -66.495 Base-Backbone interact. energy: -0.013 local terms energy: -94.541738 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -202.437862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.437862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.437862 (E_RNA) where: Base-Base interactions energy: -123.540 where: short stacking energy: -53.708 Base-Backbone interact. energy: 0.824 local terms energy: -79.722342 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -12.395 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: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -203.725200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.725200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.725200 (E_RNA) where: Base-Base interactions energy: -116.790 where: short stacking energy: -52.827 Base-Backbone interact. energy: -0.782 local terms energy: -86.153178 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -215.857785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.857785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.857785 (E_RNA) where: Base-Base interactions energy: -143.167 where: short stacking energy: -70.034 Base-Backbone interact. energy: -0.209 local terms energy: -72.482143 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -23.275 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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -160.534351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.534351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.534351 (E_RNA) where: Base-Base interactions energy: -92.278 where: short stacking energy: -43.563 Base-Backbone interact. energy: -0.183 local terms energy: -68.073021 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -93.197608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.197608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.197608 (E_RNA) where: Base-Base interactions energy: -42.281 where: short stacking energy: -31.416 Base-Backbone interact. energy: -0.463 local terms energy: -50.453415 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -6.564 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -87.157436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.157436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.157436 (E_RNA) where: Base-Base interactions energy: -34.559 where: short stacking energy: -25.402 Base-Backbone interact. energy: 0.961 local terms energy: -53.559266 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -310.298547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.298547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.298547 (E_RNA) where: Base-Base interactions energy: -209.057 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.051 local terms energy: -101.190407 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -28.241 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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -299.215911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.215911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.215911 (E_RNA) where: Base-Base interactions energy: -202.994 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.024 local terms energy: -96.197826 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -305.009366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.009366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.009366 (E_RNA) where: Base-Base interactions energy: -208.408 where: short stacking energy: -84.043 Base-Backbone interact. energy: 0.214 local terms energy: -96.816182 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -24.605 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -290.146697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.146697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.146697 (E_RNA) where: Base-Base interactions energy: -201.519 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.221 local terms energy: -88.407143 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -229.841636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.841636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.841636 (E_RNA) where: Base-Base interactions energy: -141.849 where: short stacking energy: -71.138 Base-Backbone interact. energy: -0.588 local terms energy: -87.404310 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -192.954805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.954805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.954805 (E_RNA) where: Base-Base interactions energy: -119.346 where: short stacking energy: -45.528 Base-Backbone interact. energy: -0.352 local terms energy: -73.256961 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -9.925 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -214.737785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.737785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.737785 (E_RNA) where: Base-Base interactions energy: -141.467 where: short stacking energy: -51.858 Base-Backbone interact. energy: 3.157 local terms energy: -76.427875 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -11.525 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -173.005751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.005751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.005751 (E_RNA) where: Base-Base interactions energy: -100.964 where: short stacking energy: -46.510 Base-Backbone interact. energy: 0.083 local terms energy: -72.125188 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -93.007939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.007939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.007939 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -29.127 Base-Backbone interact. energy: -0.073 local terms energy: -52.897055 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -93.475155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.475155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.475155 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -28.455 Base-Backbone interact. energy: -0.285 local terms energy: -47.900680 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: 2.213 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: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -311.820134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.820134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.820134 (E_RNA) where: Base-Base interactions energy: -219.166 where: short stacking energy: -90.608 Base-Backbone interact. energy: -0.002 local terms energy: -92.651562 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -303.442874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.442874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.442874 (E_RNA) where: Base-Base interactions energy: -206.424 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.006 local terms energy: -97.013080 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -288.316539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.316539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.316539 (E_RNA) where: Base-Base interactions energy: -196.569 where: short stacking energy: -83.700 Base-Backbone interact. energy: -0.012 local terms energy: -91.736199 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -286.970856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.970856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.970856 (E_RNA) where: Base-Base interactions energy: -196.350 where: short stacking energy: -83.558 Base-Backbone interact. energy: -0.001 local terms energy: -90.620341 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -222.801544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.801544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.801544 (E_RNA) where: Base-Base interactions energy: -135.965 where: short stacking energy: -65.493 Base-Backbone interact. energy: -0.787 local terms energy: -86.049249 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -200.143052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.143052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.143052 (E_RNA) where: Base-Base interactions energy: -117.124 where: short stacking energy: -52.589 Base-Backbone interact. energy: -0.112 local terms energy: -82.907757 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -12.859 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -179.480211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.480211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.480211 (E_RNA) where: Base-Base interactions energy: -110.939 where: short stacking energy: -53.010 Base-Backbone interact. energy: 0.076 local terms energy: -68.617301 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -122.213919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.213919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.213919 (E_RNA) where: Base-Base interactions energy: -67.772 where: short stacking energy: -36.254 Base-Backbone interact. energy: 0.399 local terms energy: -54.841829 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -101.535726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.535726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.535726 (E_RNA) where: Base-Base interactions energy: -34.646 where: short stacking energy: -30.360 Base-Backbone interact. energy: 1.401 local terms energy: -68.290565 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -9.580 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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -84.571693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.571693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.571693 (E_RNA) where: Base-Base interactions energy: -28.738 where: short stacking energy: -26.445 Base-Backbone interact. energy: -0.222 local terms energy: -55.611593 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -8.125 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: 142 Temperature: 0.900000 Total energy: -308.458321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.458321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.458321 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.232 local terms energy: -98.489936 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -29.199 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -298.739360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.739360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.739360 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.128 local terms energy: -92.515849 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -303.338622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.338622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.338622 (E_RNA) where: Base-Base interactions energy: -206.638 where: short stacking energy: -83.206 Base-Backbone interact. energy: 0.340 local terms energy: -97.040198 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -282.614829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.614829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.614829 (E_RNA) where: Base-Base interactions energy: -183.721 where: short stacking energy: -82.506 Base-Backbone interact. energy: -0.006 local terms energy: -98.887450 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -232.713385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.713385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.713385 (E_RNA) where: Base-Base interactions energy: -157.410 where: short stacking energy: -72.965 Base-Backbone interact. energy: -0.198 local terms energy: -75.105040 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -221.612355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.612355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.612355 (E_RNA) where: Base-Base interactions energy: -133.975 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.423 local terms energy: -87.213462 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -103.120552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.120552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.120552 (E_RNA) where: Base-Base interactions energy: -39.832 where: short stacking energy: -22.459 Base-Backbone interact. energy: -0.364 local terms energy: -62.925327 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -7.200 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -124.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.998840 (E_RNA) where: Base-Base interactions energy: -70.212 where: short stacking energy: -37.451 Base-Backbone interact. energy: 0.806 local terms energy: -55.592470 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -167.089535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.089535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.089535 (E_RNA) where: Base-Base interactions energy: -108.748 where: short stacking energy: -43.303 Base-Backbone interact. energy: -0.117 local terms energy: -58.224631 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -8.427 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -95.368163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.368163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.368163 (E_RNA) where: Base-Base interactions energy: -34.477 where: short stacking energy: -34.149 Base-Backbone interact. energy: 1.212 local terms energy: -62.102820 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -9.067 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -306.702941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.702941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.702941 (E_RNA) where: Base-Base interactions energy: -208.523 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.002 local terms energy: -98.177472 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -28.872 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: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -303.238589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.238589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.238589 (E_RNA) where: Base-Base interactions energy: -211.573 where: short stacking energy: -86.807 Base-Backbone interact. energy: -0.851 local terms energy: -90.814530 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -28.378 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: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -299.614163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.614163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.614163 (E_RNA) where: Base-Base interactions energy: -208.623 where: short stacking energy: -88.617 Base-Backbone interact. energy: -0.001 local terms energy: -90.990480 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -290.858907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.858907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.858907 (E_RNA) where: Base-Base interactions energy: -204.683 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.558 local terms energy: -85.617961 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -246.691467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.691467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.691467 (E_RNA) where: Base-Base interactions energy: -170.658 where: short stacking energy: -53.171 Base-Backbone interact. energy: -0.543 local terms energy: -75.490633 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -221.754016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.754016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.754016 (E_RNA) where: Base-Base interactions energy: -137.061 where: short stacking energy: -63.120 Base-Backbone interact. energy: -0.032 local terms energy: -84.660614 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -137.434472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.434472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.434472 (E_RNA) where: Base-Base interactions energy: -75.205 where: short stacking energy: -35.370 Base-Backbone interact. energy: -0.419 local terms energy: -61.810493 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -184.336532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.336532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.336532 (E_RNA) where: Base-Base interactions energy: -118.355 where: short stacking energy: -50.542 Base-Backbone interact. energy: -0.199 local terms energy: -65.783029 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -12.448 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: 143 Temperature: 1.300000 Total energy: -109.760223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.760223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.760223 (E_RNA) where: Base-Base interactions energy: -58.548 where: short stacking energy: -26.266 Base-Backbone interact. energy: -0.523 local terms energy: -50.689452 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -97.661006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.661006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.661006 (E_RNA) where: Base-Base interactions energy: -35.299 where: short stacking energy: -33.558 Base-Backbone interact. energy: -0.087 local terms energy: -62.275271 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -307.068621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.068621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.068621 (E_RNA) where: Base-Base interactions energy: -210.110 where: short stacking energy: -85.697 Base-Backbone interact. energy: -0.075 local terms energy: -96.884495 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -299.675052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.675052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.675052 (E_RNA) where: Base-Base interactions energy: -203.964 where: short stacking energy: -80.166 Base-Backbone interact. energy: -0.273 local terms energy: -95.438687 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -293.294026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.294026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.294026 (E_RNA) where: Base-Base interactions energy: -199.464 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.012 local terms energy: -93.817373 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -24.041 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -291.615259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.615259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.615259 (E_RNA) where: Base-Base interactions energy: -200.540 where: short stacking energy: -85.862 Base-Backbone interact. energy: 0.819 local terms energy: -91.894316 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -242.986029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.986029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.986029 (E_RNA) where: Base-Base interactions energy: -161.686 where: short stacking energy: -73.562 Base-Backbone interact. energy: -0.359 local terms energy: -80.941008 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -207.741194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.741194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.741194 (E_RNA) where: Base-Base interactions energy: -123.870 where: short stacking energy: -52.372 Base-Backbone interact. energy: -0.210 local terms energy: -83.661327 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -16.887 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -205.327452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.327452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.327452 (E_RNA) where: Base-Base interactions energy: -133.459 where: short stacking energy: -56.135 Base-Backbone interact. energy: -0.055 local terms energy: -71.813425 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -118.035376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.035376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.035376 (E_RNA) where: Base-Base interactions energy: -65.733 where: short stacking energy: -38.133 Base-Backbone interact. energy: -0.301 local terms energy: -52.001705 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -89.663610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.663610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.663610 (E_RNA) where: Base-Base interactions energy: -27.638 where: short stacking energy: -26.355 Base-Backbone interact. energy: -0.070 local terms energy: -61.955924 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -14.542 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -92.795387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.795387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.795387 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -29.491 Base-Backbone interact. energy: -0.079 local terms energy: -46.424228 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -311.249610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.249610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.249610 (E_RNA) where: Base-Base interactions energy: -216.847 where: short stacking energy: -87.895 Base-Backbone interact. energy: -0.100 local terms energy: -94.302559 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -27.695 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -301.412810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.412810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.412810 (E_RNA) where: Base-Base interactions energy: -214.447 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.081 local terms energy: -86.884173 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -290.875376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.875376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.875376 (E_RNA) where: Base-Base interactions energy: -188.366 where: short stacking energy: -81.068 Base-Backbone interact. energy: -0.025 local terms energy: -102.483972 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -294.227464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.227464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.227464 (E_RNA) where: Base-Base interactions energy: -208.659 where: short stacking energy: -83.506 Base-Backbone interact. energy: -0.003 local terms energy: -85.565633 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -241.067905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.067905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.067905 (E_RNA) where: Base-Base interactions energy: -159.290 where: short stacking energy: -77.253 Base-Backbone interact. energy: -0.117 local terms energy: -81.660279 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -217.075580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.075580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.075580 (E_RNA) where: Base-Base interactions energy: -139.564 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.157 local terms energy: -77.354742 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -216.871496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.871496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.871496 (E_RNA) where: Base-Base interactions energy: -142.380 where: short stacking energy: -59.387 Base-Backbone interact. energy: -0.071 local terms energy: -74.420452 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -15.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -126.117236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.117236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.117236 (E_RNA) where: Base-Base interactions energy: -66.420 where: short stacking energy: -28.728 Base-Backbone interact. energy: -0.285 local terms energy: -59.411567 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -12.545 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -97.275027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.275027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.275027 (E_RNA) where: Base-Base interactions energy: -31.641 where: short stacking energy: -31.802 Base-Backbone interact. energy: -1.282 local terms energy: -64.352663 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -3.390 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -92.585142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.585142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.585142 (E_RNA) where: Base-Base interactions energy: -33.124 where: short stacking energy: -18.267 Base-Backbone interact. energy: -0.474 local terms energy: -58.987146 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -302.463834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.463834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.463834 (E_RNA) where: Base-Base interactions energy: -208.597 where: short stacking energy: -86.376 Base-Backbone interact. energy: -0.003 local terms energy: -93.864145 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -295.174203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.174203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.174203 (E_RNA) where: Base-Base interactions energy: -204.386 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.249 local terms energy: -90.538357 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -300.702934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.702934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.702934 (E_RNA) where: Base-Base interactions energy: -210.659 where: short stacking energy: -81.272 Base-Backbone interact. energy: -0.003 local terms energy: -90.040612 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -303.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.161883 (E_RNA) where: Base-Base interactions energy: -201.539 where: short stacking energy: -80.697 Base-Backbone interact. energy: -0.001 local terms energy: -101.621888 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -283.764373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.764373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.764373 (E_RNA) where: Base-Base interactions energy: -196.441 where: short stacking energy: -80.762 Base-Backbone interact. energy: -0.034 local terms energy: -87.289304 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -196.006882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.006882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.006882 (E_RNA) where: Base-Base interactions energy: -123.664 where: short stacking energy: -48.160 Base-Backbone interact. energy: -0.268 local terms energy: -72.074553 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -10.297 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: 146 Temperature: 1.200000 Total energy: -211.129632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.129632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.129632 (E_RNA) where: Base-Base interactions energy: -137.225 where: short stacking energy: -59.424 Base-Backbone interact. energy: -0.164 local terms energy: -73.741165 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -11.193 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -137.338985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.338985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.338985 (E_RNA) where: Base-Base interactions energy: -74.796 where: short stacking energy: -41.387 Base-Backbone interact. energy: 0.914 local terms energy: -63.456528 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -96.753165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.753165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.753165 (E_RNA) where: Base-Base interactions energy: -36.174 where: short stacking energy: -27.132 Base-Backbone interact. energy: -0.063 local terms energy: -60.517062 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -90.411431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.411431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.411431 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -31.241 Base-Backbone interact. energy: -0.036 local terms energy: -54.648544 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -309.109035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.109035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.109035 (E_RNA) where: Base-Base interactions energy: -207.563 where: short stacking energy: -85.222 Base-Backbone interact. energy: -0.727 local terms energy: -100.819050 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -307.694706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.694706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.694706 (E_RNA) where: Base-Base interactions energy: -212.098 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.333 local terms energy: -95.263340 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -296.679633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.679633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.679633 (E_RNA) where: Base-Base interactions energy: -202.704 where: short stacking energy: -84.325 Base-Backbone interact. energy: -0.001 local terms energy: -93.974521 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -285.080515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.080515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.080515 (E_RNA) where: Base-Base interactions energy: -197.198 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.040 local terms energy: -87.842071 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -14.900 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -292.569815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.569815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.569815 (E_RNA) where: Base-Base interactions energy: -209.768 where: short stacking energy: -84.671 Base-Backbone interact. energy: 0.167 local terms energy: -82.968812 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -25.503 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -189.148679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.148679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.148679 (E_RNA) where: Base-Base interactions energy: -132.561 where: short stacking energy: -52.258 Base-Backbone interact. energy: -0.199 local terms energy: -56.388733 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -8.268 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -198.971250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.971250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.971250 (E_RNA) where: Base-Base interactions energy: -135.031 where: short stacking energy: -64.084 Base-Backbone interact. energy: 1.146 local terms energy: -65.085878 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -128.778659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.778659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.778659 (E_RNA) where: Base-Base interactions energy: -73.746 where: short stacking energy: -38.516 Base-Backbone interact. energy: -0.186 local terms energy: -54.846073 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -2.693 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -96.887895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.887895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.887895 (E_RNA) where: Base-Base interactions energy: -37.967 where: short stacking energy: -36.227 Base-Backbone interact. energy: -0.310 local terms energy: -58.611520 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -88.266032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.266032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.266032 (E_RNA) where: Base-Base interactions energy: -36.921 where: short stacking energy: -21.511 Base-Backbone interact. energy: -0.403 local terms energy: -50.942339 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -3.466 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -310.087101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.087101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.087101 (E_RNA) where: Base-Base interactions energy: -210.974 where: short stacking energy: -89.367 Base-Backbone interact. energy: -0.000 local terms energy: -99.112684 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -295.918402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.918402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.918402 (E_RNA) where: Base-Base interactions energy: -200.382 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.002 local terms energy: -95.534411 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -298.595242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.595242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.595242 (E_RNA) where: Base-Base interactions energy: -211.238 where: short stacking energy: -86.260 Base-Backbone interact. energy: -0.386 local terms energy: -86.970724 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -290.850572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.850572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.850572 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.044 local terms energy: -91.389873 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -290.889084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.889084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.889084 (E_RNA) where: Base-Base interactions energy: -201.833 where: short stacking energy: -78.265 Base-Backbone interact. energy: -0.031 local terms energy: -89.025287 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -184.963994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.963994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.963994 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -50.234 Base-Backbone interact. energy: -0.141 local terms energy: -71.041680 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -217.383460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.383460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.383460 (E_RNA) where: Base-Base interactions energy: -147.719 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.701 local terms energy: -68.963262 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -96.506173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.506173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.506173 (E_RNA) where: Base-Base interactions energy: -41.673 where: short stacking energy: -37.407 Base-Backbone interact. energy: 0.134 local terms energy: -54.967098 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -96.459884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.459884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.459884 (E_RNA) where: Base-Base interactions energy: -44.901 where: short stacking energy: -31.389 Base-Backbone interact. energy: -0.852 local terms energy: -50.707167 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -87.781126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.781126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.781126 (E_RNA) where: Base-Base interactions energy: -31.225 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.299 local terms energy: -56.257208 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: 5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -302.199114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.199114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.199114 (E_RNA) where: Base-Base interactions energy: -210.291 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.074 local terms energy: -91.834303 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -298.271947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.271947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.271947 (E_RNA) where: Base-Base interactions energy: -201.771 where: short stacking energy: -82.088 Base-Backbone interact. energy: -0.512 local terms energy: -95.988488 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -290.620648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.620648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.620648 (E_RNA) where: Base-Base interactions energy: -196.813 where: short stacking energy: -88.694 Base-Backbone interact. energy: -0.106 local terms energy: -93.701587 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -292.165776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.165776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.165776 (E_RNA) where: Base-Base interactions energy: -202.943 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.008 local terms energy: -89.214375 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -25.037 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -292.964274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.964274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.964274 (E_RNA) where: Base-Base interactions energy: -202.634 where: short stacking energy: -91.375 Base-Backbone interact. energy: -0.187 local terms energy: -90.142908 where: bonds (distance) C4'-P energy: -11.749 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -207.330855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.330855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.330855 (E_RNA) where: Base-Base interactions energy: -129.832 where: short stacking energy: -69.293 Base-Backbone interact. energy: -0.114 local terms energy: -77.384564 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -20.584 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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -194.132275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.132275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.132275 (E_RNA) where: Base-Base interactions energy: -122.095 where: short stacking energy: -52.879 Base-Backbone interact. energy: -0.271 local terms energy: -71.766219 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -13.526 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -107.004001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.004001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.004001 (E_RNA) where: Base-Base interactions energy: -40.425 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.172 local terms energy: -66.407427 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -3.776 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: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -99.303068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.303068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.303068 (E_RNA) where: Base-Base interactions energy: -31.912 where: short stacking energy: -31.912 Base-Backbone interact. energy: -0.160 local terms energy: -67.231076 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -91.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.700026 (E_RNA) where: Base-Base interactions energy: -39.401 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.110 local terms energy: -52.189370 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -306.285355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.285355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.285355 (E_RNA) where: Base-Base interactions energy: -200.940 where: short stacking energy: -84.963 Base-Backbone interact. energy: -0.098 local terms energy: -105.247265 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -296.439899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.439899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.439899 (E_RNA) where: Base-Base interactions energy: -203.018 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.001 local terms energy: -93.420839 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -27.477 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -296.140539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.140539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.140539 (E_RNA) where: Base-Base interactions energy: -207.869 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.002 local terms energy: -88.268894 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -27.606 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -298.493653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.493653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.493653 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -84.156 Base-Backbone interact. energy: 0.815 local terms energy: -86.338327 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -283.579007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.579007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.579007 (E_RNA) where: Base-Base interactions energy: -187.607 where: short stacking energy: -87.337 Base-Backbone interact. energy: -0.080 local terms energy: -95.892407 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -190.217012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.217012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.217012 (E_RNA) where: Base-Base interactions energy: -114.392 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.080 local terms energy: -75.745959 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -11.998 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: 150 Temperature: 1.200000 Total energy: -195.586676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.586676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.586676 (E_RNA) where: Base-Base interactions energy: -123.573 where: short stacking energy: -61.455 Base-Backbone interact. energy: -0.082 local terms energy: -71.931474 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -14.770 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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -116.807398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.807398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.807398 (E_RNA) where: Base-Base interactions energy: -53.171 where: short stacking energy: -28.076 Base-Backbone interact. energy: -0.721 local terms energy: -62.916034 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -96.431431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.431431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.431431 (E_RNA) where: Base-Base interactions energy: -38.980 where: short stacking energy: -31.236 Base-Backbone interact. energy: -0.179 local terms energy: -57.272064 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -3.496 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -90.731404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.731404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.731404 (E_RNA) where: Base-Base interactions energy: -42.177 where: short stacking energy: -25.887 Base-Backbone interact. energy: 0.614 local terms energy: -49.168885 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: 2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -313.250256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.250256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.250256 (E_RNA) where: Base-Base interactions energy: -215.728 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.134 local terms energy: -97.388636 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -296.864076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.864076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.864076 (E_RNA) where: Base-Base interactions energy: -196.287 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.003 local terms energy: -100.574189 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -297.918890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.918890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.918890 (E_RNA) where: Base-Base interactions energy: -200.454 where: short stacking energy: -80.265 Base-Backbone interact. energy: -0.240 local terms energy: -97.224276 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -283.714460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.714460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.714460 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.007 local terms energy: -89.035452 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -295.018972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.018972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.018972 (E_RNA) where: Base-Base interactions energy: -200.121 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.108 local terms energy: -94.790200 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -12.549 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -194.816146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.816146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.816146 (E_RNA) where: Base-Base interactions energy: -117.847 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.495 local terms energy: -76.474544 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -15.534 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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -164.974918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.974918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.974918 (E_RNA) where: Base-Base interactions energy: -92.426 where: short stacking energy: -39.424 Base-Backbone interact. energy: -0.090 local terms energy: -72.458589 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -93.793848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.793848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.793848 (E_RNA) where: Base-Base interactions energy: -32.863 where: short stacking energy: -24.333 Base-Backbone interact. energy: -0.210 local terms energy: -60.721045 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -100.180818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.180818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.180818 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -31.864 Base-Backbone interact. energy: -0.134 local terms energy: -59.734010 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -104.626414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.626414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.626414 (E_RNA) where: Base-Base interactions energy: -37.551 where: short stacking energy: -32.267 Base-Backbone interact. energy: -1.276 local terms energy: -65.799661 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -10.673 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: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -308.206023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.206023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.206023 (E_RNA) where: Base-Base interactions energy: -210.935 where: short stacking energy: -82.428 Base-Backbone interact. energy: -0.060 local terms energy: -97.211182 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -26.795 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -305.879116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.879116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.879116 (E_RNA) where: Base-Base interactions energy: -210.919 where: short stacking energy: -82.628 Base-Backbone interact. energy: -0.152 local terms energy: -94.807817 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -289.165907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.165907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.165907 (E_RNA) where: Base-Base interactions energy: -197.355 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.071 local terms energy: -91.740078 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -293.818585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.818585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.818585 (E_RNA) where: Base-Base interactions energy: -196.020 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.050 local terms energy: -97.748545 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -291.967524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.967524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.967524 (E_RNA) where: Base-Base interactions energy: -210.631 where: short stacking energy: -88.658 Base-Backbone interact. energy: 0.738 local terms energy: -82.074143 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -193.162849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.162849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.162849 (E_RNA) where: Base-Base interactions energy: -119.184 where: short stacking energy: -53.991 Base-Backbone interact. energy: -0.018 local terms energy: -73.961179 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -10.616 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -11.937 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: 152 Temperature: 1.200000 Total energy: -208.684059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.684059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.684059 (E_RNA) where: Base-Base interactions energy: -143.516 where: short stacking energy: -61.747 Base-Backbone interact. energy: -0.037 local terms energy: -65.131434 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -97.068932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.068932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.068932 (E_RNA) where: Base-Base interactions energy: -29.283 where: short stacking energy: -29.283 Base-Backbone interact. energy: -0.035 local terms energy: -67.750870 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -94.688871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.688871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.688871 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -39.696 Base-Backbone interact. energy: -0.097 local terms energy: -55.696329 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -101.619989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.619989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.619989 (E_RNA) where: Base-Base interactions energy: -43.414 where: short stacking energy: -31.667 Base-Backbone interact. energy: -0.168 local terms energy: -58.038112 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -294.168758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.168758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.168758 (E_RNA) where: Base-Base interactions energy: -204.304 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.001 local terms energy: -89.864372 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -291.857412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.857412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.857412 (E_RNA) where: Base-Base interactions energy: -203.069 where: short stacking energy: -91.118 Base-Backbone interact. energy: -0.005 local terms energy: -88.783094 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -296.675659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.675659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.675659 (E_RNA) where: Base-Base interactions energy: -199.437 where: short stacking energy: -87.151 Base-Backbone interact. energy: 0.376 local terms energy: -97.615347 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -290.328459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.328459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.328459 (E_RNA) where: Base-Base interactions energy: -193.220 where: short stacking energy: -82.412 Base-Backbone interact. energy: -0.004 local terms energy: -97.104084 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -12.954 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -283.017826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.017826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.017826 (E_RNA) where: Base-Base interactions energy: -193.536 where: short stacking energy: -79.744 Base-Backbone interact. energy: -0.163 local terms energy: -89.318873 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -204.560422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.560422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.560422 (E_RNA) where: Base-Base interactions energy: -128.033 where: short stacking energy: -66.907 Base-Backbone interact. energy: 0.096 local terms energy: -76.623282 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -209.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.121286 (E_RNA) where: Base-Base interactions energy: -134.771 where: short stacking energy: -49.522 Base-Backbone interact. energy: -0.088 local terms energy: -74.261750 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -110.818255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.818255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.818255 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -41.936 Base-Backbone interact. energy: -1.043 local terms energy: -67.838411 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -90.741255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.741255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.741255 (E_RNA) where: Base-Base interactions energy: -27.029 where: short stacking energy: -27.329 Base-Backbone interact. energy: -0.309 local terms energy: -63.402673 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -4.251 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -83.175866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.175866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.175866 (E_RNA) where: Base-Base interactions energy: -33.456 where: short stacking energy: -27.010 Base-Backbone interact. energy: 0.186 local terms energy: -49.906599 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.527 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -301.843554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.843554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.843554 (E_RNA) where: Base-Base interactions energy: -202.318 where: short stacking energy: -88.033 Base-Backbone interact. energy: -0.004 local terms energy: -99.522082 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -305.984157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.984157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.984157 (E_RNA) where: Base-Base interactions energy: -208.221 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.012 local terms energy: -97.751327 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -290.856908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.856908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.856908 (E_RNA) where: Base-Base interactions energy: -201.763 where: short stacking energy: -86.083 Base-Backbone interact. energy: 0.522 local terms energy: -89.615491 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -292.261707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.261707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.261707 (E_RNA) where: Base-Base interactions energy: -206.776 where: short stacking energy: -89.417 Base-Backbone interact. energy: -0.003 local terms energy: -85.482965 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -29.393 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -280.916995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.916995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.916995 (E_RNA) where: Base-Base interactions energy: -194.524 where: short stacking energy: -76.293 Base-Backbone interact. energy: -0.067 local terms energy: -86.326478 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -214.112815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.112815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.112815 (E_RNA) where: Base-Base interactions energy: -137.891 where: short stacking energy: -59.642 Base-Backbone interact. energy: -0.897 local terms energy: -75.325241 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -227.814776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.814776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.814776 (E_RNA) where: Base-Base interactions energy: -149.049 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.227 local terms energy: -78.538105 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -105.631468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.631468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.631468 (E_RNA) where: Base-Base interactions energy: -54.472 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.183 local terms energy: -50.976079 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -2.219 tors. eta vs tors. theta energy: -2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -88.366313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.366313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.366313 (E_RNA) where: Base-Base interactions energy: -35.199 where: short stacking energy: -21.490 Base-Backbone interact. energy: -0.410 local terms energy: -52.757189 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: 2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -88.863460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.863460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.863460 (E_RNA) where: Base-Base interactions energy: -31.125 where: short stacking energy: -28.315 Base-Backbone interact. energy: -0.270 local terms energy: -57.468323 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -300.761150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.761150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.761150 (E_RNA) where: Base-Base interactions energy: -208.909 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.035 local terms energy: -91.816981 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -28.784 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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -299.268391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.268391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.268391 (E_RNA) where: Base-Base interactions energy: -204.206 where: short stacking energy: -77.451 Base-Backbone interact. energy: -0.075 local terms energy: -94.986618 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -24.753 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -297.863301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.863301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.863301 (E_RNA) where: Base-Base interactions energy: -202.605 where: short stacking energy: -86.120 Base-Backbone interact. energy: -0.007 local terms energy: -95.251213 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -25.578 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -293.850402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.850402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.850402 (E_RNA) where: Base-Base interactions energy: -203.196 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.205 local terms energy: -90.449270 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -284.281501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.281501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.281501 (E_RNA) where: Base-Base interactions energy: -191.098 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.103 local terms energy: -93.080344 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -26.608 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: 155 Temperature: 1.150000 Total energy: -262.563218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.563218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.563218 (E_RNA) where: Base-Base interactions energy: -179.854 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.452 local terms energy: -82.257729 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -202.517920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.517920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.517920 (E_RNA) where: Base-Base interactions energy: -126.822 where: short stacking energy: -58.361 Base-Backbone interact. energy: -0.092 local terms energy: -75.603582 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -108.230530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.230530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.230530 (E_RNA) where: Base-Base interactions energy: -53.607 where: short stacking energy: -30.891 Base-Backbone interact. energy: -0.304 local terms energy: -54.319291 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -9.448 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -88.141328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.141328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.141328 (E_RNA) where: Base-Base interactions energy: -34.665 where: short stacking energy: -32.859 Base-Backbone interact. energy: 0.108 local terms energy: -53.584118 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -96.508037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.508037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.508037 (E_RNA) where: Base-Base interactions energy: -45.939 where: short stacking energy: -27.417 Base-Backbone interact. energy: 0.307 local terms energy: -50.876265 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -305.449791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.449791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.449791 (E_RNA) where: Base-Base interactions energy: -216.375 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.075 local terms energy: -88.999834 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -294.593276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.593276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.593276 (E_RNA) where: Base-Base interactions energy: -196.965 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.127 local terms energy: -97.500988 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -29.595 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -305.813583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.813583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.813583 (E_RNA) where: Base-Base interactions energy: -215.449 where: short stacking energy: -86.602 Base-Backbone interact. energy: -0.067 local terms energy: -90.297872 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -24.245 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -290.789694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.789694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.789694 (E_RNA) where: Base-Base interactions energy: -199.787 where: short stacking energy: -77.000 Base-Backbone interact. energy: -0.085 local terms energy: -90.917779 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -296.221133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.221133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.221133 (E_RNA) where: Base-Base interactions energy: -209.629 where: short stacking energy: -82.303 Base-Backbone interact. energy: -0.115 local terms energy: -86.476478 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -272.428332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.428332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.428332 (E_RNA) where: Base-Base interactions energy: -186.428 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.113 local terms energy: -85.887479 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -165.515119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.515119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.515119 (E_RNA) where: Base-Base interactions energy: -104.917 where: short stacking energy: -45.237 Base-Backbone interact. energy: -0.589 local terms energy: -60.009268 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -105.439447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.439447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.439447 (E_RNA) where: Base-Base interactions energy: -58.436 where: short stacking energy: -32.166 Base-Backbone interact. energy: -0.610 local terms energy: -46.393119 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -6.895 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -100.995692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.995692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.995692 (E_RNA) where: Base-Base interactions energy: -46.268 where: short stacking energy: -39.321 Base-Backbone interact. energy: -0.248 local terms energy: -54.480022 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -83.193027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.193027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.193027 (E_RNA) where: Base-Base interactions energy: -44.652 where: short stacking energy: -17.666 Base-Backbone interact. energy: 1.417 local terms energy: -39.958394 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -7.783 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: 8.777 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -302.294344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.294344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.294344 (E_RNA) where: Base-Base interactions energy: -210.497 where: short stacking energy: -81.349 Base-Backbone interact. energy: -0.006 local terms energy: -91.791656 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -26.594 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -301.902143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.902143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.902143 (E_RNA) where: Base-Base interactions energy: -199.044 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.066 local terms energy: -102.791705 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -289.658186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.658186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.658186 (E_RNA) where: Base-Base interactions energy: -199.739 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.014 local terms energy: -89.905365 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -26.632 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: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -287.759465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.759465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.759465 (E_RNA) where: Base-Base interactions energy: -199.638 where: short stacking energy: -79.622 Base-Backbone interact. energy: -0.006 local terms energy: -88.115218 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -285.163189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.163189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.163189 (E_RNA) where: Base-Base interactions energy: -201.836 where: short stacking energy: -80.201 Base-Backbone interact. energy: 1.071 local terms energy: -84.398072 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -278.893557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.893557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.893557 (E_RNA) where: Base-Base interactions energy: -193.826 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.412 local terms energy: -84.655950 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -164.852607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.852607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.852607 (E_RNA) where: Base-Base interactions energy: -97.142 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.104 local terms energy: -67.606789 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -6.425 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -100.624285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.624285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.624285 (E_RNA) where: Base-Base interactions energy: -35.925 where: short stacking energy: -29.583 Base-Backbone interact. energy: -1.560 local terms energy: -63.138889 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -119.288598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.288598 (E_RNA) where: Base-Base interactions energy: -63.323 where: short stacking energy: -35.641 Base-Backbone interact. energy: -0.265 local terms energy: -55.700764 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -100.107760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.107760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.107760 (E_RNA) where: Base-Base interactions energy: -44.603 where: short stacking energy: -28.838 Base-Backbone interact. energy: -0.135 local terms energy: -55.369848 where: bonds (distance) C4'-P energy: -9.923 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -3.014 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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -307.890288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.890288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.890288 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.284 local terms energy: -98.438949 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -26.415 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -303.222034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.222034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.222034 (E_RNA) where: Base-Base interactions energy: -206.074 where: short stacking energy: -82.974 Base-Backbone interact. energy: -0.005 local terms energy: -97.143386 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -297.043983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.043983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.043983 (E_RNA) where: Base-Base interactions energy: -203.906 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.026 local terms energy: -93.112712 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -25.704 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -295.876764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.876764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.876764 (E_RNA) where: Base-Base interactions energy: -197.580 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.107 local terms energy: -98.190155 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -273.894827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.894827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.894827 (E_RNA) where: Base-Base interactions energy: -184.081 where: short stacking energy: -76.997 Base-Backbone interact. energy: -0.084 local terms energy: -89.729777 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -24.905 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -281.556210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.556210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.556210 (E_RNA) where: Base-Base interactions energy: -194.288 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.027 local terms energy: -87.241867 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -193.120535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.120535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.120535 (E_RNA) where: Base-Base interactions energy: -131.579 where: short stacking energy: -49.133 Base-Backbone interact. energy: -0.461 local terms energy: -61.080236 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -117.095396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.095396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.095396 (E_RNA) where: Base-Base interactions energy: -61.307 where: short stacking energy: -38.758 Base-Backbone interact. energy: 0.741 local terms energy: -56.529140 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -4.295 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -107.482287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.482287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.482287 (E_RNA) where: Base-Base interactions energy: -54.501 where: short stacking energy: -30.356 Base-Backbone interact. energy: -0.203 local terms energy: -52.778534 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -104.154980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.154980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.154980 (E_RNA) where: Base-Base interactions energy: -47.246 where: short stacking energy: -28.901 Base-Backbone interact. energy: -0.520 local terms energy: -56.388313 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -301.247636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.247636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.247636 (E_RNA) where: Base-Base interactions energy: -210.796 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.002 local terms energy: -90.449440 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -292.175483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.175483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.175483 (E_RNA) where: Base-Base interactions energy: -196.825 where: short stacking energy: -80.075 Base-Backbone interact. energy: 1.012 local terms energy: -96.362417 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -298.289729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.289729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.289729 (E_RNA) where: Base-Base interactions energy: -206.013 where: short stacking energy: -83.480 Base-Backbone interact. energy: -0.003 local terms energy: -92.273885 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -284.080378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.080378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.080378 (E_RNA) where: Base-Base interactions energy: -203.000 where: short stacking energy: -83.445 Base-Backbone interact. energy: -0.007 local terms energy: -81.073298 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -24.566 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: 159 Temperature: 1.100000 Total energy: -281.238588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.238588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.238588 (E_RNA) where: Base-Base interactions energy: -197.251 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.007 local terms energy: -83.980162 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -22.897 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -202.635633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.635633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.635633 (E_RNA) where: Base-Base interactions energy: -128.144 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.215 local terms energy: -74.276890 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -280.416239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.416239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.416239 (E_RNA) where: Base-Base interactions energy: -193.326 where: short stacking energy: -86.740 Base-Backbone interact. energy: -0.035 local terms energy: -87.055645 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -23.782 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: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -101.953165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.953165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.953165 (E_RNA) where: Base-Base interactions energy: -42.300 where: short stacking energy: -26.744 Base-Backbone interact. energy: -0.985 local terms energy: -58.668062 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -2.531 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -103.032841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.032841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.032841 (E_RNA) where: Base-Base interactions energy: -39.828 where: short stacking energy: -39.828 Base-Backbone interact. energy: -0.126 local terms energy: -63.078695 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -6.199 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: 159 Temperature: 1.350000 Total energy: -91.894029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.894029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.894029 (E_RNA) where: Base-Base interactions energy: -37.428 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.430 local terms energy: -54.036042 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -2.336 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -306.431795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.431795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.431795 (E_RNA) where: Base-Base interactions energy: -208.935 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.049 local terms energy: -97.447870 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -29.880 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -303.681791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.681791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.681791 (E_RNA) where: Base-Base interactions energy: -219.136 where: short stacking energy: -89.024 Base-Backbone interact. energy: 1.862 local terms energy: -86.408315 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -10.656 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -292.672004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.672004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.672004 (E_RNA) where: Base-Base interactions energy: -206.925 where: short stacking energy: -86.019 Base-Backbone interact. energy: 0.415 local terms energy: -86.161798 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -270.509427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.509427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.509427 (E_RNA) where: Base-Base interactions energy: -189.244 where: short stacking energy: -72.712 Base-Backbone interact. energy: -0.112 local terms energy: -81.152556 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -21.525 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -284.775171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.775171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.775171 (E_RNA) where: Base-Base interactions energy: -198.143 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.098 local terms energy: -86.533952 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -24.573 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -213.555410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.555410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.555410 (E_RNA) where: Base-Base interactions energy: -140.271 where: short stacking energy: -63.652 Base-Backbone interact. energy: 0.091 local terms energy: -73.375175 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -11.887 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -274.570212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.570212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.570212 (E_RNA) where: Base-Base interactions energy: -190.684 where: short stacking energy: -71.952 Base-Backbone interact. energy: 0.445 local terms energy: -84.331311 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -98.056363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.056363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.056363 (E_RNA) where: Base-Base interactions energy: -38.102 where: short stacking energy: -38.102 Base-Backbone interact. energy: -0.117 local terms energy: -59.837455 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -152.813897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.813897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.813897 (E_RNA) where: Base-Base interactions energy: -89.973 where: short stacking energy: -43.628 Base-Backbone interact. energy: 0.411 local terms energy: -63.251420 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -93.317866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.317866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.317866 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -23.132 Base-Backbone interact. energy: -0.163 local terms energy: -59.556514 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -12.398 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: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -309.266240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.266240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.266240 (E_RNA) where: Base-Base interactions energy: -207.675 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.002 local terms energy: -101.589484 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -304.500582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.500582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.500582 (E_RNA) where: Base-Base interactions energy: -209.199 where: short stacking energy: -90.953 Base-Backbone interact. energy: -0.575 local terms energy: -94.726489 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -26.749 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: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -289.620638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.620638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.620638 (E_RNA) where: Base-Base interactions energy: -206.839 where: short stacking energy: -82.360 Base-Backbone interact. energy: 1.490 local terms energy: -84.270918 where: bonds (distance) C4'-P energy: -8.602 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -25.462 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: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -297.520323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.520323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.520323 (E_RNA) where: Base-Base interactions energy: -197.531 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.001 local terms energy: -99.988443 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -27.143 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -269.073957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.073957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.073957 (E_RNA) where: Base-Base interactions energy: -183.283 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.102 local terms energy: -85.688818 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -21.684 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: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -273.533020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.533020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.533020 (E_RNA) where: Base-Base interactions energy: -186.339 where: short stacking energy: -70.494 Base-Backbone interact. energy: 0.068 local terms energy: -87.262363 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -205.186645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.186645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.186645 (E_RNA) where: Base-Base interactions energy: -127.520 where: short stacking energy: -55.760 Base-Backbone interact. energy: -0.005 local terms energy: -77.661773 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -164.168379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.168379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.168379 (E_RNA) where: Base-Base interactions energy: -93.600 where: short stacking energy: -53.978 Base-Backbone interact. energy: -0.239 local terms energy: -70.329059 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -13.670 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -111.198282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.198282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.198282 (E_RNA) where: Base-Base interactions energy: -48.008 where: short stacking energy: -27.960 Base-Backbone interact. energy: -0.625 local terms energy: -62.564573 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -94.406770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.406770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.406770 (E_RNA) where: Base-Base interactions energy: -34.531 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.092 local terms energy: -59.783001 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -308.745742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.745742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.745742 (E_RNA) where: Base-Base interactions energy: -215.542 where: short stacking energy: -88.565 Base-Backbone interact. energy: -0.458 local terms energy: -92.745558 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -294.598019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.598019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.598019 (E_RNA) where: Base-Base interactions energy: -202.874 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.007 local terms energy: -91.717493 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -302.188730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.188730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.188730 (E_RNA) where: Base-Base interactions energy: -206.018 where: short stacking energy: -81.994 Base-Backbone interact. energy: 1.502 local terms energy: -97.672802 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -26.042 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -290.711921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.711921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.711921 (E_RNA) where: Base-Base interactions energy: -204.630 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.057 local terms energy: -86.024872 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -279.998596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.998596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.998596 (E_RNA) where: Base-Base interactions energy: -197.685 where: short stacking energy: -83.626 Base-Backbone interact. energy: -0.161 local terms energy: -82.152217 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -275.050127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.050127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.050127 (E_RNA) where: Base-Base interactions energy: -195.154 where: short stacking energy: -71.332 Base-Backbone interact. energy: -0.015 local terms energy: -79.880879 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -193.925056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.925056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.925056 (E_RNA) where: Base-Base interactions energy: -126.030 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.141 local terms energy: -67.754187 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -10.495 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -216.999182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.999182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.999182 (E_RNA) where: Base-Base interactions energy: -151.267 where: short stacking energy: -53.759 Base-Backbone interact. energy: -0.139 local terms energy: -65.593524 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -117.771687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.771687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.771687 (E_RNA) where: Base-Base interactions energy: -65.628 where: short stacking energy: -31.188 Base-Backbone interact. energy: -0.239 local terms energy: -51.904904 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -100.121715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.121715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.121715 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.373 local terms energy: -55.267315 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -4.919 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -313.846503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.846503 (E_RNA) where: Base-Base interactions energy: -215.887 where: short stacking energy: -88.389 Base-Backbone interact. energy: -0.001 local terms energy: -97.958570 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -301.409476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.409476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.409476 (E_RNA) where: Base-Base interactions energy: -202.250 where: short stacking energy: -86.089 Base-Backbone interact. energy: -0.079 local terms energy: -99.080249 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -294.239851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.239851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.239851 (E_RNA) where: Base-Base interactions energy: -201.986 where: short stacking energy: -81.355 Base-Backbone interact. energy: -0.797 local terms energy: -91.456844 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -26.781 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -289.499552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.499552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.499552 (E_RNA) where: Base-Base interactions energy: -193.527 where: short stacking energy: -80.817 Base-Backbone interact. energy: 0.037 local terms energy: -96.009543 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -284.929458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.929458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.929458 (E_RNA) where: Base-Base interactions energy: -190.865 where: short stacking energy: -69.621 Base-Backbone interact. energy: -0.012 local terms energy: -94.051895 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -280.966598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.966598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.966598 (E_RNA) where: Base-Base interactions energy: -189.916 where: short stacking energy: -66.752 Base-Backbone interact. energy: -0.112 local terms energy: -90.938422 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -197.336143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.336143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.336143 (E_RNA) where: Base-Base interactions energy: -130.007 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.016 local terms energy: -67.313967 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -249.334025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.334025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.334025 (E_RNA) where: Base-Base interactions energy: -167.011 where: short stacking energy: -73.530 Base-Backbone interact. energy: -0.068 local terms energy: -82.254992 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -115.624741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.624741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.624741 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -29.625 Base-Backbone interact. energy: 3.391 local terms energy: -64.247226 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -101.041861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.041861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.041861 (E_RNA) where: Base-Base interactions energy: -36.531 where: short stacking energy: -33.213 Base-Backbone interact. energy: -0.272 local terms energy: -64.239583 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -303.693983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.693983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.693983 (E_RNA) where: Base-Base interactions energy: -209.617 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.607 local terms energy: -93.469949 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -298.462001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.462001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.462001 (E_RNA) where: Base-Base interactions energy: -200.864 where: short stacking energy: -75.964 Base-Backbone interact. energy: -0.005 local terms energy: -97.592742 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -27.299 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -302.237472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.237472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.237472 (E_RNA) where: Base-Base interactions energy: -206.150 where: short stacking energy: -85.338 Base-Backbone interact. energy: -0.087 local terms energy: -96.000898 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -285.085381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.085381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.085381 (E_RNA) where: Base-Base interactions energy: -197.243 where: short stacking energy: -82.617 Base-Backbone interact. energy: -0.005 local terms energy: -87.837118 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -280.816407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.816407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.816407 (E_RNA) where: Base-Base interactions energy: -192.043 where: short stacking energy: -74.181 Base-Backbone interact. energy: 0.012 local terms energy: -88.784671 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -276.629687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.629687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.629687 (E_RNA) where: Base-Base interactions energy: -194.389 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.007 local terms energy: -82.233824 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -267.001357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.001357 (E_RNA) where: Base-Base interactions energy: -184.389 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.005 local terms energy: -82.607923 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -27.721 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -191.947405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.947405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.947405 (E_RNA) where: Base-Base interactions energy: -116.837 where: short stacking energy: -54.049 Base-Backbone interact. energy: -0.417 local terms energy: -74.693496 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -114.392927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.392927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.392927 (E_RNA) where: Base-Base interactions energy: -48.414 where: short stacking energy: -38.274 Base-Backbone interact. energy: -0.772 local terms energy: -65.206424 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -89.583091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.583091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.583091 (E_RNA) where: Base-Base interactions energy: -41.502 where: short stacking energy: -22.184 Base-Backbone interact. energy: -0.506 local terms energy: -47.575018 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -10.203 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: 3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -311.166571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.166571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.166571 (E_RNA) where: Base-Base interactions energy: -212.453 where: short stacking energy: -96.416 Base-Backbone interact. energy: -0.207 local terms energy: -98.506781 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -30.484 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: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -302.339134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.339134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.339134 (E_RNA) where: Base-Base interactions energy: -210.082 where: short stacking energy: -88.227 Base-Backbone interact. energy: -0.014 local terms energy: -92.243291 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -290.312909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.312909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.312909 (E_RNA) where: Base-Base interactions energy: -202.352 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.011 local terms energy: -87.949717 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -286.112515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.112515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.112515 (E_RNA) where: Base-Base interactions energy: -193.279 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.001 local terms energy: -92.832394 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -267.220853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.220853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.220853 (E_RNA) where: Base-Base interactions energy: -185.757 where: short stacking energy: -81.735 Base-Backbone interact. energy: -0.004 local terms energy: -81.460008 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -281.013381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.013381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.013381 (E_RNA) where: Base-Base interactions energy: -184.457 where: short stacking energy: -75.850 Base-Backbone interact. energy: -0.085 local terms energy: -96.471639 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -278.059813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.059813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.059813 (E_RNA) where: Base-Base interactions energy: -193.670 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.100 local terms energy: -84.290622 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -120.369744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.369744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.369744 (E_RNA) where: Base-Base interactions energy: -59.390 where: short stacking energy: -46.505 Base-Backbone interact. energy: -0.113 local terms energy: -60.866930 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -195.094105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.094105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.094105 (E_RNA) where: Base-Base interactions energy: -119.132 where: short stacking energy: -57.163 Base-Backbone interact. energy: -0.079 local terms energy: -75.883281 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -12.569 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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -94.665607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.665607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.665607 (E_RNA) where: Base-Base interactions energy: -35.042 where: short stacking energy: -34.050 Base-Backbone interact. energy: -0.419 local terms energy: -59.204434 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -302.892388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.892388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.892388 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -93.484 Base-Backbone interact. energy: -0.124 local terms energy: -94.030559 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -303.962287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.962287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.962287 (E_RNA) where: Base-Base interactions energy: -214.332 where: short stacking energy: -72.531 Base-Backbone interact. energy: -0.338 local terms energy: -89.292101 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -294.293667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.293667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.293667 (E_RNA) where: Base-Base interactions energy: -199.350 where: short stacking energy: -83.655 Base-Backbone interact. energy: 2.462 local terms energy: -97.405443 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -289.499803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.499803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.499803 (E_RNA) where: Base-Base interactions energy: -194.861 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.302 local terms energy: -94.336818 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -294.095210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.095210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.095210 (E_RNA) where: Base-Base interactions energy: -201.135 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.007 local terms energy: -92.953530 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -277.186912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.186912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.186912 (E_RNA) where: Base-Base interactions energy: -198.923 where: short stacking energy: -78.607 Base-Backbone interact. energy: -0.011 local terms energy: -78.252547 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -260.668346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.668346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.668346 (E_RNA) where: Base-Base interactions energy: -175.948 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.137 local terms energy: -84.582828 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -109.449362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.449362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.449362 (E_RNA) where: Base-Base interactions energy: -55.167 where: short stacking energy: -31.926 Base-Backbone interact. energy: -0.526 local terms energy: -53.755776 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -1.324 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -102.621643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.621643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.621643 (E_RNA) where: Base-Base interactions energy: -40.724 where: short stacking energy: -36.791 Base-Backbone interact. energy: -0.410 local terms energy: -61.488275 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -161.245708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.245708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.245708 (E_RNA) where: Base-Base interactions energy: -103.282 where: short stacking energy: -44.204 Base-Backbone interact. energy: -0.322 local terms energy: -57.642594 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -9.195 flat angles P-C4'-P energy: -8.771 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: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -305.176297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.176297 (E_RNA) where: Base-Base interactions energy: -203.163 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.002 local terms energy: -102.011060 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -304.420189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.420189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.420189 (E_RNA) where: Base-Base interactions energy: -209.757 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.132 local terms energy: -94.531615 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -26.917 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: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -290.382505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.382505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.382505 (E_RNA) where: Base-Base interactions energy: -200.711 where: short stacking energy: -76.729 Base-Backbone interact. energy: -0.520 local terms energy: -89.151355 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -24.675 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -285.947436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.947436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.947436 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -80.317 Base-Backbone interact. energy: -0.091 local terms energy: -90.451665 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -286.937343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.937343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.937343 (E_RNA) where: Base-Base interactions energy: -197.406 where: short stacking energy: -84.155 Base-Backbone interact. energy: -0.002 local terms energy: -89.529615 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -26.793 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -292.881960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.881960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.881960 (E_RNA) where: Base-Base interactions energy: -209.019 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.159 local terms energy: -83.703984 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -259.160569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.160569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.160569 (E_RNA) where: Base-Base interactions energy: -182.663 where: short stacking energy: -77.334 Base-Backbone interact. energy: -0.023 local terms energy: -76.474616 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -91.649988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.649988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.649988 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -34.005 Base-Backbone interact. energy: 0.645 local terms energy: -56.302706 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -112.356887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.356887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.356887 (E_RNA) where: Base-Base interactions energy: -49.240 where: short stacking energy: -20.753 Base-Backbone interact. energy: -0.584 local terms energy: -62.532224 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -156.245755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.245755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.245755 (E_RNA) where: Base-Base interactions energy: -95.757 where: short stacking energy: -41.652 Base-Backbone interact. energy: -0.125 local terms energy: -60.364180 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -8.095 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: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -300.429728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.429728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.429728 (E_RNA) where: Base-Base interactions energy: -213.567 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.099 local terms energy: -86.763411 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -24.096 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -302.341738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.341738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.341738 (E_RNA) where: Base-Base interactions energy: -204.010 where: short stacking energy: -83.578 Base-Backbone interact. energy: -0.003 local terms energy: -98.328941 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -302.527509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.527509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.527509 (E_RNA) where: Base-Base interactions energy: -206.618 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.001 local terms energy: -95.908104 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -293.009137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.009137 (E_RNA) where: Base-Base interactions energy: -198.175 where: short stacking energy: -81.384 Base-Backbone interact. energy: -0.378 local terms energy: -94.456184 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -26.018 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -283.378319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.378319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.378319 (E_RNA) where: Base-Base interactions energy: -197.513 where: short stacking energy: -82.852 Base-Backbone interact. energy: -1.085 local terms energy: -84.780970 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -274.852786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.852786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.852786 (E_RNA) where: Base-Base interactions energy: -191.770 where: short stacking energy: -78.321 Base-Backbone interact. energy: 0.566 local terms energy: -83.649235 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -268.242607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.242607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.242607 (E_RNA) where: Base-Base interactions energy: -180.064 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.019 local terms energy: -88.160146 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -94.235368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.235368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.235368 (E_RNA) where: Base-Base interactions energy: -39.870 where: short stacking energy: -32.105 Base-Backbone interact. energy: -0.135 local terms energy: -54.231121 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: 3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -158.916206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.916206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.916206 (E_RNA) where: Base-Base interactions energy: -88.620 where: short stacking energy: -45.857 Base-Backbone interact. energy: 0.763 local terms energy: -71.059571 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -89.197510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.197510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.197510 (E_RNA) where: Base-Base interactions energy: -42.797 where: short stacking energy: -31.070 Base-Backbone interact. energy: -0.174 local terms energy: -46.226132 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: 0.077 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -308.680724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.680724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.680724 (E_RNA) where: Base-Base interactions energy: -214.705 where: short stacking energy: -87.083 Base-Backbone interact. energy: -0.006 local terms energy: -93.969360 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -302.420146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.420146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.420146 (E_RNA) where: Base-Base interactions energy: -201.573 where: short stacking energy: -84.551 Base-Backbone interact. energy: -0.002 local terms energy: -100.845643 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -27.176 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: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -295.152517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.152517 (E_RNA) where: Base-Base interactions energy: -202.091 where: short stacking energy: -89.580 Base-Backbone interact. energy: 0.738 local terms energy: -93.799600 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -27.861 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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -289.137289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.137289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.137289 (E_RNA) where: Base-Base interactions energy: -193.893 where: short stacking energy: -77.741 Base-Backbone interact. energy: -0.001 local terms energy: -95.243256 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -284.602167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.602167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.602167 (E_RNA) where: Base-Base interactions energy: -199.806 where: short stacking energy: -74.463 Base-Backbone interact. energy: -0.016 local terms energy: -84.779940 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -281.056233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.056233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.056233 (E_RNA) where: Base-Base interactions energy: -194.298 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.531 local terms energy: -86.227459 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -26.356 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -276.415618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.415618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.415618 (E_RNA) where: Base-Base interactions energy: -195.552 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.004 local terms energy: -80.859641 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -155.618867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.618867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.618867 (E_RNA) where: Base-Base interactions energy: -87.696 where: short stacking energy: -44.721 Base-Backbone interact. energy: -0.660 local terms energy: -67.261959 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -96.810579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.810579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.810579 (E_RNA) where: Base-Base interactions energy: -39.063 where: short stacking energy: -35.158 Base-Backbone interact. energy: -0.225 local terms energy: -57.521809 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -88.539748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.539748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.539748 (E_RNA) where: Base-Base interactions energy: -32.767 where: short stacking energy: -24.930 Base-Backbone interact. energy: -1.020 local terms energy: -54.752185 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -311.743910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.743910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.743910 (E_RNA) where: Base-Base interactions energy: -215.391 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.471 local terms energy: -95.881871 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -307.543822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.543822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.543822 (E_RNA) where: Base-Base interactions energy: -213.472 where: short stacking energy: -81.282 Base-Backbone interact. energy: -0.004 local terms energy: -94.067538 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -301.377760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.377760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.377760 (E_RNA) where: Base-Base interactions energy: -208.611 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.006 local terms energy: -92.760960 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -302.935332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.935332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.935332 (E_RNA) where: Base-Base interactions energy: -210.233 where: short stacking energy: -89.090 Base-Backbone interact. energy: 0.738 local terms energy: -93.440159 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -289.323857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.323857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.323857 (E_RNA) where: Base-Base interactions energy: -207.994 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.006 local terms energy: -81.324192 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -270.880993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.880993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.880993 (E_RNA) where: Base-Base interactions energy: -186.177 where: short stacking energy: -76.660 Base-Backbone interact. energy: -0.620 local terms energy: -84.084442 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -10.721 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -254.401663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.401663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.401663 (E_RNA) where: Base-Base interactions energy: -172.028 where: short stacking energy: -72.853 Base-Backbone interact. energy: -0.104 local terms energy: -82.269071 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -153.167299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.167299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.167299 (E_RNA) where: Base-Base interactions energy: -84.275 where: short stacking energy: -40.846 Base-Backbone interact. energy: 0.325 local terms energy: -69.217567 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -93.884482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.884482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.884482 (E_RNA) where: Base-Base interactions energy: -37.183 where: short stacking energy: -26.294 Base-Backbone interact. energy: -0.224 local terms energy: -56.477987 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -87.572308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.572308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.572308 (E_RNA) where: Base-Base interactions energy: -35.051 where: short stacking energy: -30.062 Base-Backbone interact. energy: -0.204 local terms energy: -52.317288 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -4.776 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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -305.074805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.074805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.074805 (E_RNA) where: Base-Base interactions energy: -212.839 where: short stacking energy: -85.323 Base-Backbone interact. energy: 0.525 local terms energy: -92.760337 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -15.662 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -306.106030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.106030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.106030 (E_RNA) where: Base-Base interactions energy: -210.142 where: short stacking energy: -88.252 Base-Backbone interact. energy: 0.759 local terms energy: -96.723803 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -11.963 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: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -289.952815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.952815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.952815 (E_RNA) where: Base-Base interactions energy: -195.304 where: short stacking energy: -88.416 Base-Backbone interact. energy: -0.128 local terms energy: -94.521171 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -283.739440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.739440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.739440 (E_RNA) where: Base-Base interactions energy: -201.923 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.855 local terms energy: -80.961870 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -21.817 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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -285.220242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.220242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.220242 (E_RNA) where: Base-Base interactions energy: -198.621 where: short stacking energy: -80.033 Base-Backbone interact. energy: -0.112 local terms energy: -86.487688 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -274.010853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.010853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.010853 (E_RNA) where: Base-Base interactions energy: -188.859 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.003 local terms energy: -85.149207 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -267.843743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.843743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.843743 (E_RNA) where: Base-Base interactions energy: -176.143 where: short stacking energy: -70.354 Base-Backbone interact. energy: 0.311 local terms energy: -92.011448 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -171.566468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.566468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.566468 (E_RNA) where: Base-Base interactions energy: -105.394 where: short stacking energy: -46.205 Base-Backbone interact. energy: 0.857 local terms energy: -67.030399 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -3.092 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -127.377437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.377437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.377437 (E_RNA) where: Base-Base interactions energy: -64.048 where: short stacking energy: -25.289 Base-Backbone interact. energy: 0.280 local terms energy: -63.609026 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -82.477972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.477972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.477972 (E_RNA) where: Base-Base interactions energy: -28.420 where: short stacking energy: -26.933 Base-Backbone interact. energy: -0.133 local terms energy: -53.925335 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -306.616956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.616956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.616956 (E_RNA) where: Base-Base interactions energy: -206.454 where: short stacking energy: -90.071 Base-Backbone interact. energy: -0.122 local terms energy: -100.040947 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -303.610063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.610063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.610063 (E_RNA) where: Base-Base interactions energy: -206.349 where: short stacking energy: -90.167 Base-Backbone interact. energy: -0.001 local terms energy: -97.260819 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -294.530382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.530382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.530382 (E_RNA) where: Base-Base interactions energy: -204.448 where: short stacking energy: -77.126 Base-Backbone interact. energy: 0.110 local terms energy: -90.192880 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -287.679200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.679200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.679200 (E_RNA) where: Base-Base interactions energy: -196.264 where: short stacking energy: -84.831 Base-Backbone interact. energy: -0.058 local terms energy: -91.356600 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -27.377 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -275.925525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.925525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.925525 (E_RNA) where: Base-Base interactions energy: -190.500 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.005 local terms energy: -85.420969 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -272.266690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.266690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.266690 (E_RNA) where: Base-Base interactions energy: -183.645 where: short stacking energy: -66.756 Base-Backbone interact. energy: 0.922 local terms energy: -89.543336 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -274.727982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.727982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.727982 (E_RNA) where: Base-Base interactions energy: -185.981 where: short stacking energy: -80.861 Base-Backbone interact. energy: -0.048 local terms energy: -88.698306 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -172.659061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.659061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.659061 (E_RNA) where: Base-Base interactions energy: -102.148 where: short stacking energy: -54.550 Base-Backbone interact. energy: 2.096 local terms energy: -72.606605 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -150.624497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.624497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.624497 (E_RNA) where: Base-Base interactions energy: -89.273 where: short stacking energy: -35.965 Base-Backbone interact. energy: -1.450 local terms energy: -59.901345 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -89.689861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.689861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.689861 (E_RNA) where: Base-Base interactions energy: -30.678 where: short stacking energy: -21.262 Base-Backbone interact. energy: 3.279 local terms energy: -62.291060 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: 1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -310.976525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.976525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.976525 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -94.351 Base-Backbone interact. energy: 0.294 local terms energy: -105.611815 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -305.543321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.543321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.543321 (E_RNA) where: Base-Base interactions energy: -218.233 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.636 local terms energy: -86.675069 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -294.906473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.906473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.906473 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.075 local terms energy: -91.491076 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -289.311483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.311483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.311483 (E_RNA) where: Base-Base interactions energy: -197.446 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.106 local terms energy: -91.760043 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -286.495564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.495564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.495564 (E_RNA) where: Base-Base interactions energy: -195.235 where: short stacking energy: -85.773 Base-Backbone interact. energy: -0.003 local terms energy: -91.257219 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -279.584164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.584164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.584164 (E_RNA) where: Base-Base interactions energy: -186.362 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.010 local terms energy: -93.212110 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -275.078060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.078060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.078060 (E_RNA) where: Base-Base interactions energy: -184.331 where: short stacking energy: -69.793 Base-Backbone interact. energy: -0.061 local terms energy: -90.685847 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -203.090558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.090558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.090558 (E_RNA) where: Base-Base interactions energy: -136.568 where: short stacking energy: -52.645 Base-Backbone interact. energy: -0.016 local terms energy: -66.506963 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -169.129335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.129335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.129335 (E_RNA) where: Base-Base interactions energy: -100.537 where: short stacking energy: -41.954 Base-Backbone interact. energy: 0.378 local terms energy: -68.969787 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -6.207 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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -87.655848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.655848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.655848 (E_RNA) where: Base-Base interactions energy: -30.302 where: short stacking energy: -25.360 Base-Backbone interact. energy: -0.877 local terms energy: -56.477069 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -3.140 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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -311.546269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.546269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.546269 (E_RNA) where: Base-Base interactions energy: -220.232 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.095 local terms energy: -91.219540 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -26.915 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -295.918683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.918683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.918683 (E_RNA) where: Base-Base interactions energy: -208.152 where: short stacking energy: -85.132 Base-Backbone interact. energy: 0.390 local terms energy: -88.156773 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -298.590481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.590481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.590481 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.039 local terms energy: -90.123084 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -27.669 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -283.622431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.622431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.622431 (E_RNA) where: Base-Base interactions energy: -203.962 where: short stacking energy: -78.315 Base-Backbone interact. energy: -0.051 local terms energy: -79.609451 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -276.495315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.495315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.495315 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -78.031 Base-Backbone interact. energy: -0.103 local terms energy: -85.244282 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -280.264772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.264772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.264772 (E_RNA) where: Base-Base interactions energy: -192.177 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.031 local terms energy: -88.057141 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -22.309 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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -220.978635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.978635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.978635 (E_RNA) where: Base-Base interactions energy: -150.957 where: short stacking energy: -68.179 Base-Backbone interact. energy: 0.251 local terms energy: -70.272487 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -19.266 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -269.753165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.753165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.753165 (E_RNA) where: Base-Base interactions energy: -194.903 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.099 local terms energy: -74.750761 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -26.125 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -113.297964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.297964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.297964 (E_RNA) where: Base-Base interactions energy: -53.942 where: short stacking energy: -38.909 Base-Backbone interact. energy: -0.262 local terms energy: -59.094067 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -2.453 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -149.397575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.397575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.397575 (E_RNA) where: Base-Base interactions energy: -90.720 where: short stacking energy: -38.352 Base-Backbone interact. energy: -0.096 local terms energy: -58.581474 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -306.789862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.789862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.789862 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.006 local terms energy: -92.947850 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -302.196144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.196144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.196144 (E_RNA) where: Base-Base interactions energy: -210.374 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.002 local terms energy: -91.820172 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -291.747429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.747429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.747429 (E_RNA) where: Base-Base interactions energy: -197.549 where: short stacking energy: -76.157 Base-Backbone interact. energy: -0.091 local terms energy: -94.107188 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -288.502333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.502333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.502333 (E_RNA) where: Base-Base interactions energy: -203.411 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.001 local terms energy: -85.090141 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -281.507184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.507184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.507184 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -87.599 Base-Backbone interact. energy: -0.051 local terms energy: -91.795476 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -286.096704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.096704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.096704 (E_RNA) where: Base-Base interactions energy: -196.177 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.003 local terms energy: -89.917013 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -234.718138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.718138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.718138 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -66.810 Base-Backbone interact. energy: -0.244 local terms energy: -77.720236 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -17.036 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -270.287535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.287535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.287535 (E_RNA) where: Base-Base interactions energy: -187.918 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.013 local terms energy: -82.356588 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -24.644 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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -85.349279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.349279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349279 (E_RNA) where: Base-Base interactions energy: -26.882 where: short stacking energy: -25.700 Base-Backbone interact. energy: -0.313 local terms energy: -58.154439 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -15.254 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -113.519344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.519344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.519344 (E_RNA) where: Base-Base interactions energy: -63.354 where: short stacking energy: -29.626 Base-Backbone interact. energy: -0.216 local terms energy: -49.949552 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -5.163 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -302.927438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.927438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.927438 (E_RNA) where: Base-Base interactions energy: -206.161 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.002 local terms energy: -96.763955 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -301.464459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.464459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.464459 (E_RNA) where: Base-Base interactions energy: -208.720 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.057 local terms energy: -92.687901 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -291.832301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.832301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.832301 (E_RNA) where: Base-Base interactions energy: -201.311 where: short stacking energy: -75.792 Base-Backbone interact. energy: -0.006 local terms energy: -90.515064 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -293.909242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.909242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.909242 (E_RNA) where: Base-Base interactions energy: -204.992 where: short stacking energy: -79.237 Base-Backbone interact. energy: 0.232 local terms energy: -89.149347 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -290.100314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.100314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.100314 (E_RNA) where: Base-Base interactions energy: -193.502 where: short stacking energy: -80.835 Base-Backbone interact. energy: -0.003 local terms energy: -96.595300 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -256.449719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.449719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.449719 (E_RNA) where: Base-Base interactions energy: -173.823 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.049 local terms energy: -82.577675 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -273.078135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.078135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.078135 (E_RNA) where: Base-Base interactions energy: -185.362 where: short stacking energy: -72.133 Base-Backbone interact. energy: -0.020 local terms energy: -87.696526 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -178.539273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.539273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.539273 (E_RNA) where: Base-Base interactions energy: -110.101 where: short stacking energy: -48.759 Base-Backbone interact. energy: -0.090 local terms energy: -68.348388 where: bonds (distance) C4'-P energy: -9.181 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -91.107422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.107422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.107422 (E_RNA) where: Base-Base interactions energy: -29.802 where: short stacking energy: -29.375 Base-Backbone interact. energy: -0.268 local terms energy: -61.036945 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -9.757 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -95.308111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.308111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.308111 (E_RNA) where: Base-Base interactions energy: -43.199 where: short stacking energy: -35.536 Base-Backbone interact. energy: 0.558 local terms energy: -52.667339 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -309.055434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.055434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.055434 (E_RNA) where: Base-Base interactions energy: -209.522 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.102 local terms energy: -99.432171 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -27.419 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: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -303.757437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.757437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.757437 (E_RNA) where: Base-Base interactions energy: -205.609 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.120 local terms energy: -98.027726 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -294.567126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.567126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.567126 (E_RNA) where: Base-Base interactions energy: -205.439 where: short stacking energy: -82.750 Base-Backbone interact. energy: -0.157 local terms energy: -88.971068 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -291.191978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.191978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.191978 (E_RNA) where: Base-Base interactions energy: -203.675 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.006 local terms energy: -87.510786 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -27.871 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -298.078439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.078439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.078439 (E_RNA) where: Base-Base interactions energy: -199.916 where: short stacking energy: -78.632 Base-Backbone interact. energy: -0.240 local terms energy: -97.921643 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -277.460298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.460298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.460298 (E_RNA) where: Base-Base interactions energy: -188.293 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.045 local terms energy: -89.122292 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -267.810252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.810252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.810252 (E_RNA) where: Base-Base interactions energy: -189.094 where: short stacking energy: -69.597 Base-Backbone interact. energy: -0.027 local terms energy: -78.689702 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -252.246858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.246858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.246858 (E_RNA) where: Base-Base interactions energy: -176.386 where: short stacking energy: -77.022 Base-Backbone interact. energy: -0.086 local terms energy: -75.774331 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -99.446496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.446496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.446496 (E_RNA) where: Base-Base interactions energy: -35.373 where: short stacking energy: -18.787 Base-Backbone interact. energy: -0.435 local terms energy: -63.638095 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: 0.080 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: 177 Temperature: 1.350000 Total energy: -103.125431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.125431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.125431 (E_RNA) where: Base-Base interactions energy: -39.249 where: short stacking energy: -38.951 Base-Backbone interact. energy: 0.013 local terms energy: -63.888960 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -310.210182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.210182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.210182 (E_RNA) where: Base-Base interactions energy: -215.227 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.053 local terms energy: -94.930227 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -304.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.794233 (E_RNA) where: Base-Base interactions energy: -207.943 where: short stacking energy: -85.923 Base-Backbone interact. energy: -0.088 local terms energy: -96.763304 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -294.463196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.463196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.463196 (E_RNA) where: Base-Base interactions energy: -205.753 where: short stacking energy: -80.063 Base-Backbone interact. energy: 2.531 local terms energy: -91.241087 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -290.111800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.111800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.111800 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -87.690 Base-Backbone interact. energy: -0.015 local terms energy: -84.629987 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -280.124912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.124912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.124912 (E_RNA) where: Base-Base interactions energy: -187.141 where: short stacking energy: -79.074 Base-Backbone interact. energy: -0.030 local terms energy: -92.953655 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -14.054 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -280.987444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.987444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.987444 (E_RNA) where: Base-Base interactions energy: -192.504 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.009 local terms energy: -88.473874 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -247.459550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.459550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.459550 (E_RNA) where: Base-Base interactions energy: -169.291 where: short stacking energy: -68.794 Base-Backbone interact. energy: -0.108 local terms energy: -78.061300 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -262.408651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.408651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.408651 (E_RNA) where: Base-Base interactions energy: -174.045 where: short stacking energy: -73.601 Base-Backbone interact. energy: -0.041 local terms energy: -88.322348 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -101.249576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.249576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.249576 (E_RNA) where: Base-Base interactions energy: -44.509 where: short stacking energy: -38.966 Base-Backbone interact. energy: 0.532 local terms energy: -57.272029 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -82.743556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.743556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.743556 (E_RNA) where: Base-Base interactions energy: -27.320 where: short stacking energy: -23.722 Base-Backbone interact. energy: -0.584 local terms energy: -54.839424 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -307.106970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.106970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.106970 (E_RNA) where: Base-Base interactions energy: -217.742 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.037 local terms energy: -89.327984 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -298.027806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.027806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.027806 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -85.487 Base-Backbone interact. energy: -0.015 local terms energy: -96.164540 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -293.693499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.693499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.693499 (E_RNA) where: Base-Base interactions energy: -204.165 where: short stacking energy: -83.375 Base-Backbone interact. energy: 1.132 local terms energy: -90.660838 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -290.882674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.882674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.882674 (E_RNA) where: Base-Base interactions energy: -203.269 where: short stacking energy: -80.017 Base-Backbone interact. energy: 0.294 local terms energy: -87.908411 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -26.254 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: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -274.526981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.526981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.526981 (E_RNA) where: Base-Base interactions energy: -199.093 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.140 local terms energy: -75.294094 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -276.784750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.784750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.784750 (E_RNA) where: Base-Base interactions energy: -185.274 where: short stacking energy: -85.623 Base-Backbone interact. energy: -0.003 local terms energy: -91.508302 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -254.020163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.020163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.020163 (E_RNA) where: Base-Base interactions energy: -182.330 where: short stacking energy: -61.229 Base-Backbone interact. energy: -0.319 local terms energy: -71.370965 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -259.149319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.149319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.149319 (E_RNA) where: Base-Base interactions energy: -177.503 where: short stacking energy: -72.758 Base-Backbone interact. energy: -0.108 local terms energy: -81.537712 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -112.575504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.575504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.575504 (E_RNA) where: Base-Base interactions energy: -51.942 where: short stacking energy: -38.678 Base-Backbone interact. energy: 0.544 local terms energy: -61.177023 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -92.729171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.729171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.729171 (E_RNA) where: Base-Base interactions energy: -35.096 where: short stacking energy: -35.096 Base-Backbone interact. energy: 0.750 local terms energy: -58.383494 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -9.505 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -306.576779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.576779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.576779 (E_RNA) where: Base-Base interactions energy: -204.599 where: short stacking energy: -83.294 Base-Backbone interact. energy: -0.001 local terms energy: -101.976928 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -298.400113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.400113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.400113 (E_RNA) where: Base-Base interactions energy: -200.305 where: short stacking energy: -77.957 Base-Backbone interact. energy: 0.341 local terms energy: -98.436925 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -301.487905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.487905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.487905 (E_RNA) where: Base-Base interactions energy: -200.920 where: short stacking energy: -80.029 Base-Backbone interact. energy: 2.068 local terms energy: -102.635911 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -25.530 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -291.223817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.223817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.223817 (E_RNA) where: Base-Base interactions energy: -201.995 where: short stacking energy: -82.081 Base-Backbone interact. energy: -0.111 local terms energy: -89.117258 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -288.766410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.766410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.766410 (E_RNA) where: Base-Base interactions energy: -195.618 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.010 local terms energy: -93.139095 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -25.634 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -270.964924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.964924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.964924 (E_RNA) where: Base-Base interactions energy: -191.998 where: short stacking energy: -73.785 Base-Backbone interact. energy: -0.123 local terms energy: -78.843361 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -276.746329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.746329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.746329 (E_RNA) where: Base-Base interactions energy: -187.988 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.477 local terms energy: -88.281650 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -260.742559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.742559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.742559 (E_RNA) where: Base-Base interactions energy: -183.725 where: short stacking energy: -72.070 Base-Backbone interact. energy: 0.851 local terms energy: -77.868151 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -19.040 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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -87.238659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.238659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.238659 (E_RNA) where: Base-Base interactions energy: -28.041 where: short stacking energy: -27.389 Base-Backbone interact. energy: -0.800 local terms energy: -58.397799 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -4.567 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -96.101154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.101154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.101154 (E_RNA) where: Base-Base interactions energy: -33.516 where: short stacking energy: -27.354 Base-Backbone interact. energy: -0.303 local terms energy: -62.282799 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -6.544 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -307.663914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.663914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.663914 (E_RNA) where: Base-Base interactions energy: -212.616 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.120 local terms energy: -94.928229 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -295.216746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.216746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.216746 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -86.056 Base-Backbone interact. energy: -0.003 local terms energy: -93.791539 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -293.502501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.502501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.502501 (E_RNA) where: Base-Base interactions energy: -201.485 where: short stacking energy: -75.631 Base-Backbone interact. energy: -0.080 local terms energy: -91.937249 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -295.714884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.714884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.714884 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.011 local terms energy: -88.809800 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -277.503486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.503486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.503486 (E_RNA) where: Base-Base interactions energy: -197.911 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.000 local terms energy: -79.591825 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -270.360119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.360119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.360119 (E_RNA) where: Base-Base interactions energy: -179.953 where: short stacking energy: -67.611 Base-Backbone interact. energy: -0.593 local terms energy: -89.813374 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -15.353 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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -272.576900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.576900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.576900 (E_RNA) where: Base-Base interactions energy: -186.337 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.001 local terms energy: -86.238482 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -23.766 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -242.571626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.571626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.571626 (E_RNA) where: Base-Base interactions energy: -158.454 where: short stacking energy: -64.051 Base-Backbone interact. energy: -0.135 local terms energy: -83.981816 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -21.644 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -99.110697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.110697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.110697 (E_RNA) where: Base-Base interactions energy: -36.638 where: short stacking energy: -29.897 Base-Backbone interact. energy: 1.798 local terms energy: -64.271306 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -96.414048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.414048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.414048 (E_RNA) where: Base-Base interactions energy: -26.560 where: short stacking energy: -26.560 Base-Backbone interact. energy: -0.250 local terms energy: -69.604372 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -4.287 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: 182 Temperature: 0.900000 Total energy: -309.120491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.120491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.120491 (E_RNA) where: Base-Base interactions energy: -205.812 where: short stacking energy: -87.409 Base-Backbone interact. energy: 1.093 local terms energy: -104.400992 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -299.251788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.251788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.251788 (E_RNA) where: Base-Base interactions energy: -208.938 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.008 local terms energy: -90.305995 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -293.110040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.110040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.110040 (E_RNA) where: Base-Base interactions energy: -202.239 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.032 local terms energy: -90.838676 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -291.148269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.148269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.148269 (E_RNA) where: Base-Base interactions energy: -203.653 where: short stacking energy: -81.901 Base-Backbone interact. energy: -0.006 local terms energy: -87.489112 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -23.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -286.253257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.253257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.253257 (E_RNA) where: Base-Base interactions energy: -196.317 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.005 local terms energy: -89.931051 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -290.392125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.392125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.392125 (E_RNA) where: Base-Base interactions energy: -201.489 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.003 local terms energy: -88.900589 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -269.604417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.604417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.604417 (E_RNA) where: Base-Base interactions energy: -178.899 where: short stacking energy: -70.016 Base-Backbone interact. energy: -0.014 local terms energy: -90.691937 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -265.784758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.784758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.784758 (E_RNA) where: Base-Base interactions energy: -181.368 where: short stacking energy: -76.824 Base-Backbone interact. energy: -0.098 local terms energy: -84.319074 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -106.285995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.285995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.285995 (E_RNA) where: Base-Base interactions energy: -42.456 where: short stacking energy: -32.293 Base-Backbone interact. energy: 1.082 local terms energy: -64.912024 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -92.185044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.185044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.185044 (E_RNA) where: Base-Base interactions energy: -33.729 where: short stacking energy: -27.273 Base-Backbone interact. energy: 0.012 local terms energy: -58.467929 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -311.855621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.855621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.855621 (E_RNA) where: Base-Base interactions energy: -213.954 where: short stacking energy: -86.815 Base-Backbone interact. energy: -0.004 local terms energy: -97.897173 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -305.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.965619 (E_RNA) where: Base-Base interactions energy: -212.676 where: short stacking energy: -75.721 Base-Backbone interact. energy: -0.223 local terms energy: -93.066420 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -300.406617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.406617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.406617 (E_RNA) where: Base-Base interactions energy: -207.098 where: short stacking energy: -85.375 Base-Backbone interact. energy: -0.006 local terms energy: -93.302465 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -292.979559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.979559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.979559 (E_RNA) where: Base-Base interactions energy: -208.904 where: short stacking energy: -85.757 Base-Backbone interact. energy: -0.301 local terms energy: -83.775150 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -282.440854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.440854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.440854 (E_RNA) where: Base-Base interactions energy: -192.969 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.006 local terms energy: -89.465794 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -280.211172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.211172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.211172 (E_RNA) where: Base-Base interactions energy: -204.816 where: short stacking energy: -85.487 Base-Backbone interact. energy: -0.093 local terms energy: -75.302390 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -279.263245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.263245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.263245 (E_RNA) where: Base-Base interactions energy: -198.750 where: short stacking energy: -68.903 Base-Backbone interact. energy: -0.024 local terms energy: -80.489974 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -266.699966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.699966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.699966 (E_RNA) where: Base-Base interactions energy: -192.577 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.007 local terms energy: -74.115691 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -93.301301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.301301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.301301 (E_RNA) where: Base-Base interactions energy: -36.738 where: short stacking energy: -32.010 Base-Backbone interact. energy: -0.211 local terms energy: -56.352192 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -9.732 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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -97.959170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.959170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.959170 (E_RNA) where: Base-Base interactions energy: -35.330 where: short stacking energy: -30.326 Base-Backbone interact. energy: -0.396 local terms energy: -62.232924 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -294.284781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.284781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.284781 (E_RNA) where: Base-Base interactions energy: -196.286 where: short stacking energy: -87.355 Base-Backbone interact. energy: -0.031 local terms energy: -97.968075 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -291.329454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.329454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.329454 (E_RNA) where: Base-Base interactions energy: -202.536 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.026 local terms energy: -88.767382 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -23.457 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: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -286.690591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.690591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.690591 (E_RNA) where: Base-Base interactions energy: -192.566 where: short stacking energy: -80.840 Base-Backbone interact. energy: -0.337 local terms energy: -93.787103 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -296.383770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.383770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.383770 (E_RNA) where: Base-Base interactions energy: -202.932 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.040 local terms energy: -93.411878 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -24.060 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -282.828918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.828918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.828918 (E_RNA) where: Base-Base interactions energy: -195.841 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.115 local terms energy: -86.873247 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -285.245543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.245543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.245543 (E_RNA) where: Base-Base interactions energy: -195.208 where: short stacking energy: -86.769 Base-Backbone interact. energy: -0.211 local terms energy: -89.826431 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -26.670 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -285.950043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.950043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.950043 (E_RNA) where: Base-Base interactions energy: -197.269 where: short stacking energy: -79.654 Base-Backbone interact. energy: 0.309 local terms energy: -88.989925 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -25.623 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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -271.946911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.946911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.946911 (E_RNA) where: Base-Base interactions energy: -186.573 where: short stacking energy: -74.707 Base-Backbone interact. energy: -0.007 local terms energy: -85.366514 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -25.772 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -93.617872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.617872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.617872 (E_RNA) where: Base-Base interactions energy: -35.716 where: short stacking energy: -25.717 Base-Backbone interact. energy: 2.127 local terms energy: -60.028566 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -12.651 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -87.920148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.920148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.920148 (E_RNA) where: Base-Base interactions energy: -25.583 where: short stacking energy: -25.583 Base-Backbone interact. energy: -0.219 local terms energy: -62.117706 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -298.488271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.488271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.488271 (E_RNA) where: Base-Base interactions energy: -204.746 where: short stacking energy: -86.090 Base-Backbone interact. energy: -0.001 local terms energy: -93.741619 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -294.720143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.720143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.720143 (E_RNA) where: Base-Base interactions energy: -199.918 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.152 local terms energy: -94.650272 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -25.119 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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -295.118373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.118373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.118373 (E_RNA) where: Base-Base interactions energy: -209.300 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.001 local terms energy: -85.817492 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -296.601683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.601683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.601683 (E_RNA) where: Base-Base interactions energy: -208.057 where: short stacking energy: -88.241 Base-Backbone interact. energy: 0.291 local terms energy: -88.836164 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -271.341711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.341711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.341711 (E_RNA) where: Base-Base interactions energy: -175.894 where: short stacking energy: -74.134 Base-Backbone interact. energy: -0.002 local terms energy: -95.446007 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -265.048299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.048299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.048299 (E_RNA) where: Base-Base interactions energy: -181.552 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.069 local terms energy: -83.427480 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -282.815799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.815799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.815799 (E_RNA) where: Base-Base interactions energy: -184.463 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.328 local terms energy: -98.025070 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -28.577 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: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -275.411883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.411883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.411883 (E_RNA) where: Base-Base interactions energy: -188.702 where: short stacking energy: -86.135 Base-Backbone interact. energy: 0.506 local terms energy: -87.216686 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -104.819132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.819132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.819132 (E_RNA) where: Base-Base interactions energy: -35.388 where: short stacking energy: -34.579 Base-Backbone interact. energy: 0.880 local terms energy: -70.310798 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -91.079153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.079153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.079153 (E_RNA) where: Base-Base interactions energy: -27.670 where: short stacking energy: -27.670 Base-Backbone interact. energy: -0.160 local terms energy: -63.248667 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -8.302 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: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -308.205506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.205506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.205506 (E_RNA) where: Base-Base interactions energy: -215.415 where: short stacking energy: -90.617 Base-Backbone interact. energy: -0.113 local terms energy: -92.677630 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -299.583623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.583623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.583623 (E_RNA) where: Base-Base interactions energy: -207.897 where: short stacking energy: -90.178 Base-Backbone interact. energy: -0.120 local terms energy: -91.566233 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -296.585646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.585646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.585646 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.001 local terms energy: -96.323814 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -286.648357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.648357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.648357 (E_RNA) where: Base-Base interactions energy: -193.557 where: short stacking energy: -79.278 Base-Backbone interact. energy: -0.002 local terms energy: -93.089538 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -277.335207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.335207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.335207 (E_RNA) where: Base-Base interactions energy: -191.338 where: short stacking energy: -74.139 Base-Backbone interact. energy: -0.018 local terms energy: -85.979173 where: bonds (distance) C4'-P energy: -8.925 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -23.781 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -283.406351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.406351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.406351 (E_RNA) where: Base-Base interactions energy: -195.696 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.102 local terms energy: -87.607893 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -276.054586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.054586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.054586 (E_RNA) where: Base-Base interactions energy: -179.701 where: short stacking energy: -70.867 Base-Backbone interact. energy: -0.005 local terms energy: -96.348544 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -266.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.793968 (E_RNA) where: Base-Base interactions energy: -193.266 where: short stacking energy: -83.666 Base-Backbone interact. energy: -0.092 local terms energy: -73.436282 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -25.733 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -96.972511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.972511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.972511 (E_RNA) where: Base-Base interactions energy: -47.797 where: short stacking energy: -35.847 Base-Backbone interact. energy: -1.442 local terms energy: -47.733861 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -90.961344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.961344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.961344 (E_RNA) where: Base-Base interactions energy: -31.021 where: short stacking energy: -20.348 Base-Backbone interact. energy: -0.254 local terms energy: -59.686267 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -302.050937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.050937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.050937 (E_RNA) where: Base-Base interactions energy: -209.590 where: short stacking energy: -88.619 Base-Backbone interact. energy: -0.020 local terms energy: -92.440626 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -297.226225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.226225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.226225 (E_RNA) where: Base-Base interactions energy: -193.995 where: short stacking energy: -82.203 Base-Backbone interact. energy: -0.008 local terms energy: -103.223467 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -303.623966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.623966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.623966 (E_RNA) where: Base-Base interactions energy: -210.166 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.004 local terms energy: -93.453875 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -294.194040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.194040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.194040 (E_RNA) where: Base-Base interactions energy: -204.860 where: short stacking energy: -79.063 Base-Backbone interact. energy: -0.087 local terms energy: -89.247266 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -282.349925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.349925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.349925 (E_RNA) where: Base-Base interactions energy: -194.875 where: short stacking energy: -80.885 Base-Backbone interact. energy: -0.003 local terms energy: -87.472430 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -274.626406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.626406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.626406 (E_RNA) where: Base-Base interactions energy: -181.992 where: short stacking energy: -74.252 Base-Backbone interact. energy: -0.001 local terms energy: -92.632900 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -272.730453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.730453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.730453 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -74.679 Base-Backbone interact. energy: -0.017 local terms energy: -79.017313 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -263.418312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.418312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.418312 (E_RNA) where: Base-Base interactions energy: -186.352 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.046 local terms energy: -77.020206 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -97.407780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.407780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.407780 (E_RNA) where: Base-Base interactions energy: -36.795 where: short stacking energy: -28.587 Base-Backbone interact. energy: -0.199 local terms energy: -60.413925 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -87.898381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.898381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.898381 (E_RNA) where: Base-Base interactions energy: -34.879 where: short stacking energy: -25.557 Base-Backbone interact. energy: 0.663 local terms energy: -53.682083 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -8.989 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -305.858845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.858845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.858845 (E_RNA) where: Base-Base interactions energy: -208.260 where: short stacking energy: -87.295 Base-Backbone interact. energy: 0.105 local terms energy: -97.704309 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -297.369851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.369851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.369851 (E_RNA) where: Base-Base interactions energy: -202.656 where: short stacking energy: -75.816 Base-Backbone interact. energy: -0.014 local terms energy: -94.700157 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -306.812393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.812393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.812393 (E_RNA) where: Base-Base interactions energy: -213.863 where: short stacking energy: -96.054 Base-Backbone interact. energy: -0.091 local terms energy: -92.858904 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -286.076341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.076341 (E_RNA) where: Base-Base interactions energy: -197.400 where: short stacking energy: -78.368 Base-Backbone interact. energy: 0.144 local terms energy: -88.820325 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -287.523707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.523707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.523707 (E_RNA) where: Base-Base interactions energy: -193.179 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.276 local terms energy: -94.068982 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -278.612897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.612897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.612897 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -73.975 Base-Backbone interact. energy: -0.403 local terms energy: -83.039417 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -273.281401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.281401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.281401 (E_RNA) where: Base-Base interactions energy: -193.522 where: short stacking energy: -73.781 Base-Backbone interact. energy: -0.172 local terms energy: -79.588211 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -268.510790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.510790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.510790 (E_RNA) where: Base-Base interactions energy: -175.063 where: short stacking energy: -69.491 Base-Backbone interact. energy: 1.479 local terms energy: -94.926264 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -24.030 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -98.796806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.796806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.796806 (E_RNA) where: Base-Base interactions energy: -51.768 where: short stacking energy: -30.420 Base-Backbone interact. energy: 3.294 local terms energy: -50.322544 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -12.345 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -98.388847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.388847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.388847 (E_RNA) where: Base-Base interactions energy: -35.058 where: short stacking energy: -30.504 Base-Backbone interact. energy: -0.155 local terms energy: -63.175719 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -10.950 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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -305.814546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.814546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.814546 (E_RNA) where: Base-Base interactions energy: -207.266 where: short stacking energy: -84.489 Base-Backbone interact. energy: -0.001 local terms energy: -98.546978 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -24.669 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -303.386196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.386196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.386196 (E_RNA) where: Base-Base interactions energy: -207.434 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.010 local terms energy: -95.941512 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -294.106500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.106500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.106500 (E_RNA) where: Base-Base interactions energy: -195.820 where: short stacking energy: -78.919 Base-Backbone interact. energy: -0.131 local terms energy: -98.154617 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -13.453 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -296.416373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.416373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.416373 (E_RNA) where: Base-Base interactions energy: -206.685 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.035 local terms energy: -89.696220 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -295.380276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.380276 (E_RNA) where: Base-Base interactions energy: -205.627 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.052 local terms energy: -89.701750 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -9.669 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: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -274.345559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.345559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.345559 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -77.680 Base-Backbone interact. energy: -0.160 local terms energy: -93.595318 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -277.281589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.281589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.281589 (E_RNA) where: Base-Base interactions energy: -184.491 where: short stacking energy: -72.464 Base-Backbone interact. energy: -0.005 local terms energy: -92.785478 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -272.345257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.345257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.345257 (E_RNA) where: Base-Base interactions energy: -190.591 where: short stacking energy: -81.753 Base-Backbone interact. energy: -0.003 local terms energy: -81.751258 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -25.422 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: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -100.428679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.428679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.428679 (E_RNA) where: Base-Base interactions energy: -37.287 where: short stacking energy: -24.244 Base-Backbone interact. energy: -0.145 local terms energy: -62.996620 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -5.188 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: 189 Temperature: 1.350000 Total energy: -97.581785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.581785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.581785 (E_RNA) where: Base-Base interactions energy: -39.956 where: short stacking energy: -34.891 Base-Backbone interact. energy: -0.279 local terms energy: -57.346901 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -0.686 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -314.932558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.932558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.932558 (E_RNA) where: Base-Base interactions energy: -212.944 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.340 local terms energy: -101.649011 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -299.910555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.910555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.910555 (E_RNA) where: Base-Base interactions energy: -209.616 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.347 local terms energy: -89.947495 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -287.723455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.723455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.723455 (E_RNA) where: Base-Base interactions energy: -194.122 where: short stacking energy: -83.536 Base-Backbone interact. energy: 0.739 local terms energy: -94.340241 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -291.901439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.901439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.901439 (E_RNA) where: Base-Base interactions energy: -197.610 where: short stacking energy: -83.747 Base-Backbone interact. energy: -0.000 local terms energy: -94.291327 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -27.784 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -283.910250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.910250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.910250 (E_RNA) where: Base-Base interactions energy: -195.622 where: short stacking energy: -75.084 Base-Backbone interact. energy: 0.288 local terms energy: -88.576433 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -285.404737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.404737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.404737 (E_RNA) where: Base-Base interactions energy: -193.432 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.179 local terms energy: -91.792966 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -279.451795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.451795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.451795 (E_RNA) where: Base-Base interactions energy: -198.014 where: short stacking energy: -82.701 Base-Backbone interact. energy: 1.572 local terms energy: -83.009007 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -260.641924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.641924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.641924 (E_RNA) where: Base-Base interactions energy: -181.646 where: short stacking energy: -75.082 Base-Backbone interact. energy: 0.827 local terms energy: -79.823490 where: bonds (distance) C4'-P energy: -9.455 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -115.131438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.131438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.131438 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.463 local terms energy: -68.180337 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -106.832246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.832246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.832246 (E_RNA) where: Base-Base interactions energy: -52.346 where: short stacking energy: -26.142 Base-Backbone interact. energy: -0.248 local terms energy: -54.238817 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: 0.731 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -307.324660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.324660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.324660 (E_RNA) where: Base-Base interactions energy: -208.230 where: short stacking energy: -85.893 Base-Backbone interact. energy: -0.106 local terms energy: -98.988953 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -301.847653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.847653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.847653 (E_RNA) where: Base-Base interactions energy: -206.423 where: short stacking energy: -84.710 Base-Backbone interact. energy: -0.102 local terms energy: -95.322520 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -291.333900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.333900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.333900 (E_RNA) where: Base-Base interactions energy: -201.323 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.002 local terms energy: -90.009617 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -291.122377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.122377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.122377 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -84.770 Base-Backbone interact. energy: -0.015 local terms energy: -91.442030 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -295.055153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.055153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.055153 (E_RNA) where: Base-Base interactions energy: -200.113 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.045 local terms energy: -94.897228 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -287.119510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.119510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.119510 (E_RNA) where: Base-Base interactions energy: -193.688 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.001 local terms energy: -93.430572 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -260.624932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.624932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.624932 (E_RNA) where: Base-Base interactions energy: -182.181 where: short stacking energy: -64.018 Base-Backbone interact. energy: 1.196 local terms energy: -79.640347 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -260.448015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.448015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.448015 (E_RNA) where: Base-Base interactions energy: -182.329 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.503 local terms energy: -77.615377 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -92.132740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.132740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.132740 (E_RNA) where: Base-Base interactions energy: -39.594 where: short stacking energy: -31.033 Base-Backbone interact. energy: -0.322 local terms energy: -52.216736 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: 2.668 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -86.692662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.692662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.692662 (E_RNA) where: Base-Base interactions energy: -40.526 where: short stacking energy: -32.209 Base-Backbone interact. energy: 1.222 local terms energy: -47.388234 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: 1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -308.997519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.997519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.997519 (E_RNA) where: Base-Base interactions energy: -205.564 where: short stacking energy: -91.298 Base-Backbone interact. energy: 0.360 local terms energy: -103.793328 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -303.606162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.606162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.606162 (E_RNA) where: Base-Base interactions energy: -204.955 where: short stacking energy: -87.773 Base-Backbone interact. energy: -0.002 local terms energy: -98.649620 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -294.723316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.723316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.723316 (E_RNA) where: Base-Base interactions energy: -201.725 where: short stacking energy: -79.695 Base-Backbone interact. energy: 1.191 local terms energy: -94.189420 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -296.277215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.277215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.277215 (E_RNA) where: Base-Base interactions energy: -204.009 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.114 local terms energy: -92.154121 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -284.928476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.928476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.928476 (E_RNA) where: Base-Base interactions energy: -195.574 where: short stacking energy: -76.446 Base-Backbone interact. energy: -0.009 local terms energy: -89.345369 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -279.315408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.315408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.315408 (E_RNA) where: Base-Base interactions energy: -186.016 where: short stacking energy: -73.068 Base-Backbone interact. energy: -0.174 local terms energy: -93.125344 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -23.945 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: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -279.600168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.600168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.600168 (E_RNA) where: Base-Base interactions energy: -194.321 where: short stacking energy: -83.737 Base-Backbone interact. energy: -0.006 local terms energy: -85.273084 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -237.753607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.753607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.753607 (E_RNA) where: Base-Base interactions energy: -165.087 where: short stacking energy: -66.131 Base-Backbone interact. energy: -0.183 local terms energy: -72.483744 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -11.910 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: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -86.210516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.210516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.210516 (E_RNA) where: Base-Base interactions energy: -35.616 where: short stacking energy: -26.969 Base-Backbone interact. energy: -0.304 local terms energy: -50.290444 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: 3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -92.232093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.232093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.232093 (E_RNA) where: Base-Base interactions energy: -51.260 where: short stacking energy: -32.722 Base-Backbone interact. energy: -0.473 local terms energy: -40.498533 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -7.460 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: 1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -308.971504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.971504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.971504 (E_RNA) where: Base-Base interactions energy: -217.499 where: short stacking energy: -87.337 Base-Backbone interact. energy: -0.098 local terms energy: -91.374335 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -298.961714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.961714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.961714 (E_RNA) where: Base-Base interactions energy: -206.871 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.159 local terms energy: -91.931726 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -305.519324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.519324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.519324 (E_RNA) where: Base-Base interactions energy: -206.516 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.056 local terms energy: -98.947809 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -287.402484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.402484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.402484 (E_RNA) where: Base-Base interactions energy: -197.312 where: short stacking energy: -73.559 Base-Backbone interact. energy: -0.219 local terms energy: -89.870768 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -286.296209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.296209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.296209 (E_RNA) where: Base-Base interactions energy: -200.054 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.505 local terms energy: -85.736811 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -26.232 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -287.480364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.480364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.480364 (E_RNA) where: Base-Base interactions energy: -197.429 where: short stacking energy: -79.455 Base-Backbone interact. energy: -0.116 local terms energy: -89.934830 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -272.265005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.265005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.265005 (E_RNA) where: Base-Base interactions energy: -190.177 where: short stacking energy: -75.392 Base-Backbone interact. energy: -0.009 local terms energy: -82.079152 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -25.174 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -258.578808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.578808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.578808 (E_RNA) where: Base-Base interactions energy: -186.039 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.084 local terms energy: -72.455914 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -102.921729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.921729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.921729 (E_RNA) where: Base-Base interactions energy: -35.410 where: short stacking energy: -35.675 Base-Backbone interact. energy: -0.017 local terms energy: -67.495564 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -84.049938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.049938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.049938 (E_RNA) where: Base-Base interactions energy: -29.304 where: short stacking energy: -22.432 Base-Backbone interact. energy: -0.261 local terms energy: -54.484990 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -0.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -300.613053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.613053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.613053 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -86.260 Base-Backbone interact. energy: 0.271 local terms energy: -96.182178 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -302.024450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.024450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.024450 (E_RNA) where: Base-Base interactions energy: -200.539 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.158 local terms energy: -101.327008 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -27.975 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -300.972015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.972015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.972015 (E_RNA) where: Base-Base interactions energy: -205.360 where: short stacking energy: -78.032 Base-Backbone interact. energy: -0.041 local terms energy: -95.570919 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -288.873341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.873341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.873341 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.021 local terms energy: -92.350645 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -287.919719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.919719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.919719 (E_RNA) where: Base-Base interactions energy: -199.392 where: short stacking energy: -87.557 Base-Backbone interact. energy: -0.017 local terms energy: -88.511201 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -279.999422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.999422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.999422 (E_RNA) where: Base-Base interactions energy: -192.216 where: short stacking energy: -74.598 Base-Backbone interact. energy: 0.370 local terms energy: -88.153808 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -250.088894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.088894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.088894 (E_RNA) where: Base-Base interactions energy: -173.853 where: short stacking energy: -73.175 Base-Backbone interact. energy: 0.551 local terms energy: -76.787640 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -266.373198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.373198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.373198 (E_RNA) where: Base-Base interactions energy: -177.688 where: short stacking energy: -77.829 Base-Backbone interact. energy: -0.101 local terms energy: -88.584255 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -11.327 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -108.515660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.515660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.515660 (E_RNA) where: Base-Base interactions energy: -45.839 where: short stacking energy: -42.996 Base-Backbone interact. energy: -0.146 local terms energy: -62.530765 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -7.677 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -82.563113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.563113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.563113 (E_RNA) where: Base-Base interactions energy: -25.355 where: short stacking energy: -22.697 Base-Backbone interact. energy: 1.802 local terms energy: -59.009583 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -10.783 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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -300.271890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.271890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.271890 (E_RNA) where: Base-Base interactions energy: -209.839 where: short stacking energy: -83.477 Base-Backbone interact. energy: -0.011 local terms energy: -90.421670 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -22.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -292.946988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.946988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.946988 (E_RNA) where: Base-Base interactions energy: -208.908 where: short stacking energy: -88.718 Base-Backbone interact. energy: -0.004 local terms energy: -84.035100 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -25.579 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: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -293.374728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.374728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.374728 (E_RNA) where: Base-Base interactions energy: -199.118 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.072 local terms energy: -94.184837 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -274.741680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.741680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.741680 (E_RNA) where: Base-Base interactions energy: -188.394 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.116 local terms energy: -86.231583 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -20.628 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -282.725742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.725742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.725742 (E_RNA) where: Base-Base interactions energy: -190.336 where: short stacking energy: -71.002 Base-Backbone interact. energy: -0.050 local terms energy: -92.340095 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -272.263647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.263647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.263647 (E_RNA) where: Base-Base interactions energy: -184.368 where: short stacking energy: -75.532 Base-Backbone interact. energy: -0.085 local terms energy: -87.810344 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -286.910845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.910845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.910845 (E_RNA) where: Base-Base interactions energy: -199.224 where: short stacking energy: -79.008 Base-Backbone interact. energy: -0.001 local terms energy: -87.686152 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -108.734391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.734391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.734391 (E_RNA) where: Base-Base interactions energy: -46.839 where: short stacking energy: -35.869 Base-Backbone interact. energy: -0.447 local terms energy: -61.448587 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -243.329621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.329621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.329621 (E_RNA) where: Base-Base interactions energy: -158.424 where: short stacking energy: -65.940 Base-Backbone interact. energy: -1.147 local terms energy: -83.758081 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -95.345549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.345549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.345549 (E_RNA) where: Base-Base interactions energy: -40.735 where: short stacking energy: -32.542 Base-Backbone interact. energy: 2.892 local terms energy: -57.503178 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: 2.487 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -305.340363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.340363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.340363 (E_RNA) where: Base-Base interactions energy: -204.379 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.001 local terms energy: -100.960238 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -301.409888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.409888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.409888 (E_RNA) where: Base-Base interactions energy: -206.992 where: short stacking energy: -78.312 Base-Backbone interact. energy: -0.865 local terms energy: -93.553008 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -289.507035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.507035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.507035 (E_RNA) where: Base-Base interactions energy: -205.875 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.068 local terms energy: -83.564029 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -22.959 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: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -286.865964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.865964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.865964 (E_RNA) where: Base-Base interactions energy: -201.752 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.021 local terms energy: -85.092579 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -281.132338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.132338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.132338 (E_RNA) where: Base-Base interactions energy: -196.876 where: short stacking energy: -84.189 Base-Backbone interact. energy: 0.367 local terms energy: -84.623955 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -264.013569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.013569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.013569 (E_RNA) where: Base-Base interactions energy: -184.442 where: short stacking energy: -70.522 Base-Backbone interact. energy: -0.663 local terms energy: -78.907951 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -16.066 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -260.609573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.609573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.609573 (E_RNA) where: Base-Base interactions energy: -174.288 where: short stacking energy: -81.201 Base-Backbone interact. energy: -0.093 local terms energy: -86.229051 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -102.481954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.481954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.481954 (E_RNA) where: Base-Base interactions energy: -39.354 where: short stacking energy: -29.783 Base-Backbone interact. energy: -0.213 local terms energy: -62.915311 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -268.594018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.594018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.594018 (E_RNA) where: Base-Base interactions energy: -184.774 where: short stacking energy: -72.480 Base-Backbone interact. energy: -0.402 local terms energy: -83.417667 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -94.452184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.452184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.452184 (E_RNA) where: Base-Base interactions energy: -34.796 where: short stacking energy: -23.005 Base-Backbone interact. energy: -0.425 local terms energy: -59.231573 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: 1.108 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -306.942643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.942643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.942643 (E_RNA) where: Base-Base interactions energy: -209.446 where: short stacking energy: -89.145 Base-Backbone interact. energy: -0.002 local terms energy: -97.493994 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -304.449403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.449403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.449403 (E_RNA) where: Base-Base interactions energy: -204.401 where: short stacking energy: -81.093 Base-Backbone interact. energy: -0.018 local terms energy: -100.030488 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -300.013354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.013354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.013354 (E_RNA) where: Base-Base interactions energy: -208.446 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.512 local terms energy: -91.055991 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -27.684 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -288.691854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.691854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.691854 (E_RNA) where: Base-Base interactions energy: -201.723 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.156 local terms energy: -86.813398 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -280.609570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.609570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.609570 (E_RNA) where: Base-Base interactions energy: -192.124 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.177 local terms energy: -88.308519 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -275.075614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.075614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.075614 (E_RNA) where: Base-Base interactions energy: -187.497 where: short stacking energy: -75.841 Base-Backbone interact. energy: 0.235 local terms energy: -87.813867 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -283.234418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.234418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.234418 (E_RNA) where: Base-Base interactions energy: -195.584 where: short stacking energy: -78.229 Base-Backbone interact. energy: 2.972 local terms energy: -90.622135 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -257.751209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.751209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.751209 (E_RNA) where: Base-Base interactions energy: -177.827 where: short stacking energy: -79.453 Base-Backbone interact. energy: 0.540 local terms energy: -80.463736 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -115.095228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.095228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.095228 (E_RNA) where: Base-Base interactions energy: -51.974 where: short stacking energy: -34.452 Base-Backbone interact. energy: 0.572 local terms energy: -63.693500 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -6.182 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -98.997774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.997774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.997774 (E_RNA) where: Base-Base interactions energy: -43.680 where: short stacking energy: -28.833 Base-Backbone interact. energy: -0.335 local terms energy: -54.982459 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -13.789 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: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -303.148558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.148558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.148558 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.658 local terms energy: -94.732450 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -28.391 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -303.574223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.574223 (E_RNA) where: Base-Base interactions energy: -210.746 where: short stacking energy: -89.567 Base-Backbone interact. energy: -0.097 local terms energy: -92.731500 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -25.793 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -301.026015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.026015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.026015 (E_RNA) where: Base-Base interactions energy: -208.709 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.032 local terms energy: -92.284069 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -285.149301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.149301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.149301 (E_RNA) where: Base-Base interactions energy: -195.798 where: short stacking energy: -80.512 Base-Backbone interact. energy: -0.010 local terms energy: -89.342034 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -290.444826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.444826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.444826 (E_RNA) where: Base-Base interactions energy: -203.764 where: short stacking energy: -78.247 Base-Backbone interact. energy: -0.005 local terms energy: -86.676281 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -274.070982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.070982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.070982 (E_RNA) where: Base-Base interactions energy: -190.509 where: short stacking energy: -76.921 Base-Backbone interact. energy: 0.330 local terms energy: -83.892060 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -271.415123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.415123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.415123 (E_RNA) where: Base-Base interactions energy: -176.999 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.007 local terms energy: -94.409019 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -263.751185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.751185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.751185 (E_RNA) where: Base-Base interactions energy: -186.645 where: short stacking energy: -74.660 Base-Backbone interact. energy: 0.125 local terms energy: -77.230780 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -133.738430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.738430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.738430 (E_RNA) where: Base-Base interactions energy: -68.046 where: short stacking energy: -44.077 Base-Backbone interact. energy: -0.109 local terms energy: -65.583584 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -86.278045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.278045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.278045 (E_RNA) where: Base-Base interactions energy: -22.388 where: short stacking energy: -22.388 Base-Backbone interact. energy: -0.893 local terms energy: -62.996917 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -308.877935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.877935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.877935 (E_RNA) where: Base-Base interactions energy: -210.516 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.039 local terms energy: -98.323073 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -299.563139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.563139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.563139 (E_RNA) where: Base-Base interactions energy: -207.023 where: short stacking energy: -88.419 Base-Backbone interact. energy: -0.006 local terms energy: -92.533736 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -297.733426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.733426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.733426 (E_RNA) where: Base-Base interactions energy: -199.067 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.109 local terms energy: -98.557358 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -284.936626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.936626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.936626 (E_RNA) where: Base-Base interactions energy: -197.165 where: short stacking energy: -89.944 Base-Backbone interact. energy: -0.012 local terms energy: -87.759374 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -279.596689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.596689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.596689 (E_RNA) where: Base-Base interactions energy: -193.834 where: short stacking energy: -86.098 Base-Backbone interact. energy: 0.339 local terms energy: -86.101623 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -290.433687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.433687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.433687 (E_RNA) where: Base-Base interactions energy: -195.937 where: short stacking energy: -79.325 Base-Backbone interact. energy: -0.006 local terms energy: -94.490511 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -273.356497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.356497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.356497 (E_RNA) where: Base-Base interactions energy: -189.823 where: short stacking energy: -80.139 Base-Backbone interact. energy: -0.016 local terms energy: -83.517661 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -246.362658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.362658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.362658 (E_RNA) where: Base-Base interactions energy: -170.587 where: short stacking energy: -66.077 Base-Backbone interact. energy: -0.102 local terms energy: -75.673702 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -16.887 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -96.053622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.053622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.053622 (E_RNA) where: Base-Base interactions energy: -38.076 where: short stacking energy: -37.773 Base-Backbone interact. energy: -0.151 local terms energy: -57.826627 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -93.214484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.214484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.214484 (E_RNA) where: Base-Base interactions energy: -30.125 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.393 local terms energy: -62.696874 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -307.877690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.877690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.877690 (E_RNA) where: Base-Base interactions energy: -211.641 where: short stacking energy: -85.130 Base-Backbone interact. energy: -0.006 local terms energy: -96.230119 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -298.140519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.140519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.140519 (E_RNA) where: Base-Base interactions energy: -207.183 where: short stacking energy: -89.348 Base-Backbone interact. energy: -0.049 local terms energy: -90.908436 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -25.296 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -285.250649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.250649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.250649 (E_RNA) where: Base-Base interactions energy: -193.181 where: short stacking energy: -78.233 Base-Backbone interact. energy: 1.729 local terms energy: -93.798223 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -291.993563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.993563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.993563 (E_RNA) where: Base-Base interactions energy: -197.067 where: short stacking energy: -74.961 Base-Backbone interact. energy: -0.092 local terms energy: -94.834251 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -280.542207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.542207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.542207 (E_RNA) where: Base-Base interactions energy: -188.931 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.003 local terms energy: -91.608253 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -25.035 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -280.857369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.857369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.857369 (E_RNA) where: Base-Base interactions energy: -195.740 where: short stacking energy: -80.471 Base-Backbone interact. energy: -0.239 local terms energy: -84.878541 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -267.143605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.143605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.143605 (E_RNA) where: Base-Base interactions energy: -183.166 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.006 local terms energy: -83.972360 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -22.670 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -267.639828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.639828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.639828 (E_RNA) where: Base-Base interactions energy: -182.714 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.001 local terms energy: -84.925131 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -23.488 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: 200 Temperature: 1.300000 Total energy: -81.890204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.890204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.890204 (E_RNA) where: Base-Base interactions energy: -26.142 where: short stacking energy: -26.242 Base-Backbone interact. energy: -0.269 local terms energy: -55.479473 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: 4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -93.238088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.238088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.238088 (E_RNA) where: Base-Base interactions energy: -30.500 where: short stacking energy: -20.335 Base-Backbone interact. energy: -0.174 local terms energy: -62.563735 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -308.298941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.298941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.298941 (E_RNA) where: Base-Base interactions energy: -211.673 where: short stacking energy: -80.035 Base-Backbone interact. energy: -0.100 local terms energy: -96.526277 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -304.873218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.873218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.873218 (E_RNA) where: Base-Base interactions energy: -201.861 where: short stacking energy: -82.426 Base-Backbone interact. energy: -0.094 local terms energy: -102.917721 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -28.719 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -292.453846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.453846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.453846 (E_RNA) where: Base-Base interactions energy: -202.480 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.135 local terms energy: -89.838899 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -294.236964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.236964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.236964 (E_RNA) where: Base-Base interactions energy: -203.257 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.006 local terms energy: -90.973864 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -278.612927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.612927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.612927 (E_RNA) where: Base-Base interactions energy: -193.886 where: short stacking energy: -85.130 Base-Backbone interact. energy: -0.011 local terms energy: -84.716056 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -25.402 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -282.184690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.184690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.184690 (E_RNA) where: Base-Base interactions energy: -196.166 where: short stacking energy: -77.931 Base-Backbone interact. energy: -0.157 local terms energy: -85.861286 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -266.822504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.822504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.822504 (E_RNA) where: Base-Base interactions energy: -190.776 where: short stacking energy: -83.452 Base-Backbone interact. energy: -0.019 local terms energy: -76.027491 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -257.161498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.161498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.161498 (E_RNA) where: Base-Base interactions energy: -173.206 where: short stacking energy: -73.857 Base-Backbone interact. energy: -0.009 local terms energy: -83.946312 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -95.652149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.652149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.652149 (E_RNA) where: Base-Base interactions energy: -36.424 where: short stacking energy: -35.648 Base-Backbone interact. energy: -0.273 local terms energy: -58.955142 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -3.418 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: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -89.302020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.302020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.302020 (E_RNA) where: Base-Base interactions energy: -29.578 where: short stacking energy: -26.523 Base-Backbone interact. energy: -0.139 local terms energy: -59.585402 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: 1.555 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: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -310.570882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.570882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.570882 (E_RNA) where: Base-Base interactions energy: -200.673 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.078 local terms energy: -109.819899 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.185 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -301.076251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.076251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.076251 (E_RNA) where: Base-Base interactions energy: -202.512 where: short stacking energy: -86.560 Base-Backbone interact. energy: -0.107 local terms energy: -98.457841 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -299.715995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.715995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.715995 (E_RNA) where: Base-Base interactions energy: -210.291 where: short stacking energy: -87.311 Base-Backbone interact. energy: 0.720 local terms energy: -90.144772 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -27.967 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -289.107105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.107105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.107105 (E_RNA) where: Base-Base interactions energy: -198.556 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.281 local terms energy: -90.269908 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -27.356 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: 202 Temperature: 1.100000 Total energy: -286.954607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.954607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.954607 (E_RNA) where: Base-Base interactions energy: -198.502 where: short stacking energy: -77.432 Base-Backbone interact. energy: 0.152 local terms energy: -88.604461 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -279.024706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.024706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.024706 (E_RNA) where: Base-Base interactions energy: -189.654 where: short stacking energy: -79.099 Base-Backbone interact. energy: -0.005 local terms energy: -89.365814 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -280.169947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.169947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.169947 (E_RNA) where: Base-Base interactions energy: -192.691 where: short stacking energy: -73.249 Base-Backbone interact. energy: -0.011 local terms energy: -87.467650 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -24.974 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -260.785782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.785782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.785782 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -73.309 Base-Backbone interact. energy: -0.918 local terms energy: -79.686296 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -86.444543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.444543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.444543 (E_RNA) where: Base-Base interactions energy: -34.198 where: short stacking energy: -20.983 Base-Backbone interact. energy: -0.218 local terms energy: -52.028020 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: 2.900 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: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -94.341012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.341012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.341012 (E_RNA) where: Base-Base interactions energy: -39.429 where: short stacking energy: -23.541 Base-Backbone interact. energy: -0.218 local terms energy: -54.693669 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -5.598 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -306.790498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.790498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.790498 (E_RNA) where: Base-Base interactions energy: -212.989 where: short stacking energy: -91.287 Base-Backbone interact. energy: -0.001 local terms energy: -93.800489 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -27.299 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: 203 Temperature: 0.950000 Total energy: -305.458992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.458992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.458992 (E_RNA) where: Base-Base interactions energy: -209.209 where: short stacking energy: -88.217 Base-Backbone interact. energy: -0.006 local terms energy: -96.243537 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -300.165163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.165163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.165163 (E_RNA) where: Base-Base interactions energy: -204.731 where: short stacking energy: -88.227 Base-Backbone interact. energy: -0.092 local terms energy: -95.342638 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -293.673580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.673580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.673580 (E_RNA) where: Base-Base interactions energy: -197.124 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.005 local terms energy: -96.544481 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -272.349514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.349514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.349514 (E_RNA) where: Base-Base interactions energy: -189.846 where: short stacking energy: -82.030 Base-Backbone interact. energy: -0.005 local terms energy: -82.497859 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -285.642672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.642672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.642672 (E_RNA) where: Base-Base interactions energy: -194.262 where: short stacking energy: -81.808 Base-Backbone interact. energy: 0.304 local terms energy: -91.684306 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -24.411 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -284.842158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.842158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.842158 (E_RNA) where: Base-Base interactions energy: -189.772 where: short stacking energy: -80.925 Base-Backbone interact. energy: -0.034 local terms energy: -95.036377 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -27.678 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -258.534826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.534826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.534826 (E_RNA) where: Base-Base interactions energy: -176.338 where: short stacking energy: -74.794 Base-Backbone interact. energy: -0.036 local terms energy: -82.160337 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -96.082856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.082856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.082856 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -32.487 Base-Backbone interact. energy: -0.231 local terms energy: -61.844208 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: 1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -88.854610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.854610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.854610 (E_RNA) where: Base-Base interactions energy: -37.037 where: short stacking energy: -33.479 Base-Backbone interact. energy: -0.119 local terms energy: -51.698607 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: 3.069 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -307.294081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.294081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.294081 (E_RNA) where: Base-Base interactions energy: -213.689 where: short stacking energy: -87.347 Base-Backbone interact. energy: -0.129 local terms energy: -93.475917 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -26.500 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: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -305.369713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.369713 (E_RNA) where: Base-Base interactions energy: -206.937 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.001 local terms energy: -98.432303 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.125 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: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -298.115123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.115123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.115123 (E_RNA) where: Base-Base interactions energy: -208.886 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.012 local terms energy: -89.217054 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -29.035 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -285.945841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.945841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.945841 (E_RNA) where: Base-Base interactions energy: -201.704 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.556 local terms energy: -83.685767 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -291.519465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.519465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.519465 (E_RNA) where: Base-Base interactions energy: -205.696 where: short stacking energy: -85.560 Base-Backbone interact. energy: -0.029 local terms energy: -85.794383 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -257.738864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.738864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.738864 (E_RNA) where: Base-Base interactions energy: -179.117 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.191 local terms energy: -78.430215 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -8.203 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -272.660080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.660080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.660080 (E_RNA) where: Base-Base interactions energy: -181.275 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.011 local terms energy: -91.373640 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -27.347 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -272.874978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.874978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.874978 (E_RNA) where: Base-Base interactions energy: -183.598 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.031 local terms energy: -89.246249 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -92.457698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.457698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.457698 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.373 local terms energy: -55.143081 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -81.981671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.981671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.981671 (E_RNA) where: Base-Base interactions energy: -30.557 where: short stacking energy: -30.557 Base-Backbone interact. energy: -0.046 local terms energy: -51.378397 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -304.798278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.798278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.798278 (E_RNA) where: Base-Base interactions energy: -204.367 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.091 local terms energy: -100.340689 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -302.728860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.728860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.728860 (E_RNA) where: Base-Base interactions energy: -204.482 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.043 local terms energy: -98.203979 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -294.136542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.136542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.136542 (E_RNA) where: Base-Base interactions energy: -212.481 where: short stacking energy: -87.885 Base-Backbone interact. energy: 1.755 local terms energy: -83.411166 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -277.907048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.907048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.907048 (E_RNA) where: Base-Base interactions energy: -199.138 where: short stacking energy: -79.634 Base-Backbone interact. energy: 0.809 local terms energy: -79.578972 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -290.024299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.024299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.024299 (E_RNA) where: Base-Base interactions energy: -208.031 where: short stacking energy: -85.791 Base-Backbone interact. energy: -0.056 local terms energy: -81.937895 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -25.141 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -276.868961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.868961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.868961 (E_RNA) where: Base-Base interactions energy: -187.500 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.003 local terms energy: -89.365064 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -24.189 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -239.732586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.732586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.732586 (E_RNA) where: Base-Base interactions energy: -160.923 where: short stacking energy: -66.697 Base-Backbone interact. energy: 0.576 local terms energy: -79.386327 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -276.648609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.648609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.648609 (E_RNA) where: Base-Base interactions energy: -187.771 where: short stacking energy: -73.094 Base-Backbone interact. energy: 1.445 local terms energy: -90.322600 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -96.151535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.151535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.151535 (E_RNA) where: Base-Base interactions energy: -42.024 where: short stacking energy: -42.024 Base-Backbone interact. energy: -0.119 local terms energy: -54.009030 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -1.033 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -101.494522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.494522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.494522 (E_RNA) where: Base-Base interactions energy: -39.447 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.272 local terms energy: -61.775812 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -12.972 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: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -312.393197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.393197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.393197 (E_RNA) where: Base-Base interactions energy: -218.095 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.005 local terms energy: -94.292879 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -302.260231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.260231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.260231 (E_RNA) where: Base-Base interactions energy: -215.667 where: short stacking energy: -82.982 Base-Backbone interact. energy: 1.798 local terms energy: -88.391888 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -294.164776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.164776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.164776 (E_RNA) where: Base-Base interactions energy: -206.387 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.004 local terms energy: -87.773180 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -11.354 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: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -287.573308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.573308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.573308 (E_RNA) where: Base-Base interactions energy: -196.553 where: short stacking energy: -84.044 Base-Backbone interact. energy: -0.001 local terms energy: -91.019707 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -25.511 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -285.754496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.754496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.754496 (E_RNA) where: Base-Base interactions energy: -195.747 where: short stacking energy: -77.363 Base-Backbone interact. energy: 0.253 local terms energy: -90.260523 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -277.526497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.526497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.526497 (E_RNA) where: Base-Base interactions energy: -189.424 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.003 local terms energy: -88.099769 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -23.513 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -259.853263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.853263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.853263 (E_RNA) where: Base-Base interactions energy: -187.553 where: short stacking energy: -81.219 Base-Backbone interact. energy: -0.003 local terms energy: -72.298042 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -22.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -247.272397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.272397 (E_RNA) where: Base-Base interactions energy: -174.354 where: short stacking energy: -75.710 Base-Backbone interact. energy: 0.057 local terms energy: -72.975764 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -15.111 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -119.413659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.413659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.413659 (E_RNA) where: Base-Base interactions energy: -68.362 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.280 local terms energy: -50.771694 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -9.459 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -86.702262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.702262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.702262 (E_RNA) where: Base-Base interactions energy: -33.797 where: short stacking energy: -22.776 Base-Backbone interact. energy: -0.290 local terms energy: -52.615788 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -7.551 flat angles P-C4'-P energy: -11.135 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -306.413880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.413880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.413880 (E_RNA) where: Base-Base interactions energy: -209.706 where: short stacking energy: -85.791 Base-Backbone interact. energy: -0.002 local terms energy: -96.705518 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -300.265270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.265270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.265270 (E_RNA) where: Base-Base interactions energy: -208.584 where: short stacking energy: -83.861 Base-Backbone interact. energy: -0.332 local terms energy: -91.348747 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -292.597037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.597037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.597037 (E_RNA) where: Base-Base interactions energy: -202.791 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.031 local terms energy: -89.774505 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -296.673472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.673472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.673472 (E_RNA) where: Base-Base interactions energy: -208.750 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.003 local terms energy: -87.920870 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -286.728901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.728901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.728901 (E_RNA) where: Base-Base interactions energy: -191.876 where: short stacking energy: -80.610 Base-Backbone interact. energy: 0.455 local terms energy: -95.307861 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -277.989874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.989874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.989874 (E_RNA) where: Base-Base interactions energy: -192.123 where: short stacking energy: -71.065 Base-Backbone interact. energy: -0.060 local terms energy: -85.807055 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -268.561395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.561395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.561395 (E_RNA) where: Base-Base interactions energy: -178.922 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.032 local terms energy: -89.608211 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -23.715 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -201.426431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.426431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.426431 (E_RNA) where: Base-Base interactions energy: -128.717 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.458 local terms energy: -72.251317 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -92.106796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.106796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.106796 (E_RNA) where: Base-Base interactions energy: -28.391 where: short stacking energy: -28.720 Base-Backbone interact. energy: -0.680 local terms energy: -63.035803 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -12.219 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: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -97.149423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.149423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.149423 (E_RNA) where: Base-Base interactions energy: -37.594 where: short stacking energy: -30.883 Base-Backbone interact. energy: -0.309 local terms energy: -59.246469 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -303.088837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.088837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.088837 (E_RNA) where: Base-Base interactions energy: -205.247 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.134 local terms energy: -97.707615 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -22.856 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: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -285.283244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.283244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.283244 (E_RNA) where: Base-Base interactions energy: -193.461 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.062 local terms energy: -91.759833 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -293.685770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.685770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.685770 (E_RNA) where: Base-Base interactions energy: -201.875 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.107 local terms energy: -91.703422 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -23.177 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: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -287.180704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.180704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.180704 (E_RNA) where: Base-Base interactions energy: -198.354 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.020 local terms energy: -88.806655 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -272.248905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.248905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.248905 (E_RNA) where: Base-Base interactions energy: -186.212 where: short stacking energy: -78.741 Base-Backbone interact. energy: -0.116 local terms energy: -85.920104 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -275.280115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.280115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.280115 (E_RNA) where: Base-Base interactions energy: -197.520 where: short stacking energy: -67.132 Base-Backbone interact. energy: -0.077 local terms energy: -77.682984 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -265.775372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.775372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.775372 (E_RNA) where: Base-Base interactions energy: -176.399 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.119 local terms energy: -89.256940 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -166.631481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.631481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.631481 (E_RNA) where: Base-Base interactions energy: -106.127 where: short stacking energy: -51.031 Base-Backbone interact. energy: -0.240 local terms energy: -60.265081 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -9.820 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -99.639781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.639781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.639781 (E_RNA) where: Base-Base interactions energy: -36.139 where: short stacking energy: -32.023 Base-Backbone interact. energy: -0.244 local terms energy: -63.256188 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -92.100225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.100225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.100225 (E_RNA) where: Base-Base interactions energy: -49.927 where: short stacking energy: -34.109 Base-Backbone interact. energy: -0.407 local terms energy: -41.766213 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -7.605 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: 209 Temperature: 0.900000 Total energy: -306.931939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.931939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.931939 (E_RNA) where: Base-Base interactions energy: -209.773 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.107 local terms energy: -97.051539 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -27.289 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: 209 Temperature: 0.950000 Total energy: -304.745680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.745680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.745680 (E_RNA) where: Base-Base interactions energy: -205.900 where: short stacking energy: -80.218 Base-Backbone interact. energy: -2.387 local terms energy: -96.458318 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -27.134 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -294.270229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.270229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.270229 (E_RNA) where: Base-Base interactions energy: -207.326 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.003 local terms energy: -86.941477 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -279.191298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.191298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.191298 (E_RNA) where: Base-Base interactions energy: -191.333 where: short stacking energy: -80.666 Base-Backbone interact. energy: 0.169 local terms energy: -88.027873 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -278.818540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.818540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.818540 (E_RNA) where: Base-Base interactions energy: -196.579 where: short stacking energy: -82.123 Base-Backbone interact. energy: -0.343 local terms energy: -81.896158 where: bonds (distance) C4'-P energy: -8.305 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -263.274238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.274238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.274238 (E_RNA) where: Base-Base interactions energy: -184.296 where: short stacking energy: -78.997 Base-Backbone interact. energy: -0.013 local terms energy: -78.965117 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -9.831 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: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -268.372010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.372010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.372010 (E_RNA) where: Base-Base interactions energy: -187.212 where: short stacking energy: -78.475 Base-Backbone interact. energy: -0.004 local terms energy: -81.155894 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -24.783 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: 209 Temperature: 1.250000 Total energy: -166.366923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.366923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.366923 (E_RNA) where: Base-Base interactions energy: -97.373 where: short stacking energy: -44.966 Base-Backbone interact. energy: -0.115 local terms energy: -68.878775 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -112.491882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.491882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.491882 (E_RNA) where: Base-Base interactions energy: -58.021 where: short stacking energy: -24.710 Base-Backbone interact. energy: -0.380 local terms energy: -54.090757 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -0.729 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -85.234936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.234936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.234936 (E_RNA) where: Base-Base interactions energy: -32.185 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.237 local terms energy: -52.812928 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -304.561889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.561889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.561889 (E_RNA) where: Base-Base interactions energy: -209.444 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.017 local terms energy: -95.100547 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -12.255 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -310.776276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.776276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.776276 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.003 local terms energy: -89.296385 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -299.456019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.456019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.456019 (E_RNA) where: Base-Base interactions energy: -208.911 where: short stacking energy: -83.439 Base-Backbone interact. energy: -0.002 local terms energy: -90.542873 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -291.520350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.520350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.520350 (E_RNA) where: Base-Base interactions energy: -209.776 where: short stacking energy: -83.472 Base-Backbone interact. energy: -0.001 local terms energy: -81.743124 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -275.326617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.326617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.326617 (E_RNA) where: Base-Base interactions energy: -187.528 where: short stacking energy: -85.710 Base-Backbone interact. energy: -0.001 local terms energy: -87.797511 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -267.863749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.863749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.863749 (E_RNA) where: Base-Base interactions energy: -188.853 where: short stacking energy: -71.173 Base-Backbone interact. energy: -0.039 local terms energy: -78.971625 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -21.040 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: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -276.919809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.919809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.919809 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -69.609 Base-Backbone interact. energy: -0.011 local terms energy: -90.616966 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -100.275786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.275786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.275786 (E_RNA) where: Base-Base interactions energy: -49.967 where: short stacking energy: -32.171 Base-Backbone interact. energy: -0.067 local terms energy: -50.242301 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -6.237 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: 0.845 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -114.458050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.458050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.458050 (E_RNA) where: Base-Base interactions energy: -64.527 where: short stacking energy: -33.886 Base-Backbone interact. energy: 0.033 local terms energy: -49.963948 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -88.050675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.050675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.050675 (E_RNA) where: Base-Base interactions energy: -33.233 where: short stacking energy: -32.986 Base-Backbone interact. energy: 0.063 local terms energy: -54.880798 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -304.915946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.915946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.915946 (E_RNA) where: Base-Base interactions energy: -208.103 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.038 local terms energy: -96.774945 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -300.947808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.947808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.947808 (E_RNA) where: Base-Base interactions energy: -211.244 where: short stacking energy: -92.633 Base-Backbone interact. energy: -0.344 local terms energy: -89.359301 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -303.726892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.726892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.726892 (E_RNA) where: Base-Base interactions energy: -205.912 where: short stacking energy: -90.631 Base-Backbone interact. energy: -0.091 local terms energy: -97.724439 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -290.337389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.337389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.337389 (E_RNA) where: Base-Base interactions energy: -197.752 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.004 local terms energy: -92.581205 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -278.032191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.032191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.032191 (E_RNA) where: Base-Base interactions energy: -190.803 where: short stacking energy: -81.497 Base-Backbone interact. energy: -0.015 local terms energy: -87.213970 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -263.998914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.998914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.998914 (E_RNA) where: Base-Base interactions energy: -181.839 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.006 local terms energy: -82.153536 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -268.489611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.489611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.489611 (E_RNA) where: Base-Base interactions energy: -187.235 where: short stacking energy: -76.978 Base-Backbone interact. energy: -0.068 local terms energy: -81.186107 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -105.965203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.965203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.965203 (E_RNA) where: Base-Base interactions energy: -40.632 where: short stacking energy: -33.730 Base-Backbone interact. energy: -0.092 local terms energy: -65.240569 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -91.573120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.573120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.573120 (E_RNA) where: Base-Base interactions energy: -36.973 where: short stacking energy: -29.760 Base-Backbone interact. energy: -0.580 local terms energy: -54.020109 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -107.532092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532092 (E_RNA) where: Base-Base interactions energy: -53.488 where: short stacking energy: -40.179 Base-Backbone interact. energy: -0.882 local terms energy: -53.161605 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -4.876 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -310.314854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.314854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.314854 (E_RNA) where: Base-Base interactions energy: -215.702 where: short stacking energy: -88.936 Base-Backbone interact. energy: -0.001 local terms energy: -94.611988 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -10.749 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -304.946123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.946123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.946123 (E_RNA) where: Base-Base interactions energy: -210.300 where: short stacking energy: -85.689 Base-Backbone interact. energy: -0.095 local terms energy: -94.551372 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -299.582058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.582058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.582058 (E_RNA) where: Base-Base interactions energy: -204.150 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.218 local terms energy: -95.213670 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -290.152882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.152882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.152882 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -81.383 Base-Backbone interact. energy: -0.102 local terms energy: -89.084540 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -284.254194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.254194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.254194 (E_RNA) where: Base-Base interactions energy: -200.649 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.081 local terms energy: -83.524721 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -287.984347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.984347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.984347 (E_RNA) where: Base-Base interactions energy: -198.988 where: short stacking energy: -79.554 Base-Backbone interact. energy: -1.399 local terms energy: -87.597954 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -261.853599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.853599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.853599 (E_RNA) where: Base-Base interactions energy: -185.538 where: short stacking energy: -64.606 Base-Backbone interact. energy: -0.136 local terms energy: -76.179562 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -124.670817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.670817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.670817 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -30.240 Base-Backbone interact. energy: -0.401 local terms energy: -54.723294 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -98.084210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.084210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.084210 (E_RNA) where: Base-Base interactions energy: -33.754 where: short stacking energy: -33.097 Base-Backbone interact. energy: -0.228 local terms energy: -64.102026 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -106.544483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.544483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.544483 (E_RNA) where: Base-Base interactions energy: -42.406 where: short stacking energy: -25.337 Base-Backbone interact. energy: -0.988 local terms energy: -63.151309 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: 1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -307.489976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.489976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.489976 (E_RNA) where: Base-Base interactions energy: -217.606 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.002 local terms energy: -89.882096 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -25.824 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -306.504442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.504442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.504442 (E_RNA) where: Base-Base interactions energy: -210.180 where: short stacking energy: -87.188 Base-Backbone interact. energy: -0.234 local terms energy: -96.090629 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -299.559594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.559594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.559594 (E_RNA) where: Base-Base interactions energy: -208.367 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.101 local terms energy: -91.091355 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -287.295411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.295411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.295411 (E_RNA) where: Base-Base interactions energy: -194.901 where: short stacking energy: -83.114 Base-Backbone interact. energy: -0.083 local terms energy: -92.311228 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -272.783747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.783747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.783747 (E_RNA) where: Base-Base interactions energy: -191.925 where: short stacking energy: -76.297 Base-Backbone interact. energy: -0.003 local terms energy: -80.855410 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -288.464933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.464933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.464933 (E_RNA) where: Base-Base interactions energy: -198.471 where: short stacking energy: -80.622 Base-Backbone interact. energy: -0.042 local terms energy: -89.952417 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -269.671389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.671389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.671389 (E_RNA) where: Base-Base interactions energy: -189.040 where: short stacking energy: -77.169 Base-Backbone interact. energy: 0.107 local terms energy: -80.739048 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -24.171 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -100.325257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.325257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.325257 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.109 local terms energy: -61.672354 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -4.580 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: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -108.045627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.045627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.045627 (E_RNA) where: Base-Base interactions energy: -55.835 where: short stacking energy: -25.721 Base-Backbone interact. energy: 0.119 local terms energy: -52.329127 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -87.370286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.370286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.370286 (E_RNA) where: Base-Base interactions energy: -27.805 where: short stacking energy: -24.881 Base-Backbone interact. energy: 0.309 local terms energy: -59.874246 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -5.226 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -307.953283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.953283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.953283 (E_RNA) where: Base-Base interactions energy: -206.805 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.743 local terms energy: -100.405339 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -295.567063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.567063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.567063 (E_RNA) where: Base-Base interactions energy: -202.150 where: short stacking energy: -84.498 Base-Backbone interact. energy: -0.323 local terms energy: -93.093884 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -27.395 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -287.272709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.272709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.272709 (E_RNA) where: Base-Base interactions energy: -198.501 where: short stacking energy: -69.846 Base-Backbone interact. energy: -0.007 local terms energy: -88.764883 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -297.710644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.710644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.710644 (E_RNA) where: Base-Base interactions energy: -204.150 where: short stacking energy: -81.709 Base-Backbone interact. energy: -0.005 local terms energy: -93.555264 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -281.614683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.614683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.614683 (E_RNA) where: Base-Base interactions energy: -194.876 where: short stacking energy: -83.118 Base-Backbone interact. energy: 0.597 local terms energy: -87.335160 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -278.767207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.767207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.767207 (E_RNA) where: Base-Base interactions energy: -186.427 where: short stacking energy: -72.948 Base-Backbone interact. energy: 0.335 local terms energy: -92.675275 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -23.492 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -274.710011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.710011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.710011 (E_RNA) where: Base-Base interactions energy: -201.331 where: short stacking energy: -89.602 Base-Backbone interact. energy: 1.014 local terms energy: -74.393096 where: bonds (distance) C4'-P energy: -10.498 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -107.058380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.058380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.058380 (E_RNA) where: Base-Base interactions energy: -34.026 where: short stacking energy: -33.145 Base-Backbone interact. energy: 0.504 local terms energy: -73.537300 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -107.506725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.506725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.506725 (E_RNA) where: Base-Base interactions energy: -62.708 where: short stacking energy: -39.237 Base-Backbone interact. energy: -0.106 local terms energy: -44.692631 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: 3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -108.264473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.264473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.264473 (E_RNA) where: Base-Base interactions energy: -48.943 where: short stacking energy: -30.714 Base-Backbone interact. energy: -0.174 local terms energy: -59.147253 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -4.693 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -12.163 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: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -299.686767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.686767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.686767 (E_RNA) where: Base-Base interactions energy: -205.140 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.002 local terms energy: -94.544325 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -294.720110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.720110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.720110 (E_RNA) where: Base-Base interactions energy: -200.893 where: short stacking energy: -80.569 Base-Backbone interact. energy: -0.385 local terms energy: -93.442607 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -297.299557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.299557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.299557 (E_RNA) where: Base-Base interactions energy: -201.697 where: short stacking energy: -75.746 Base-Backbone interact. energy: -0.061 local terms energy: -95.541347 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -292.054990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.054990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.054990 (E_RNA) where: Base-Base interactions energy: -194.735 where: short stacking energy: -80.886 Base-Backbone interact. energy: -0.331 local terms energy: -96.989193 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -288.566427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.566427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.566427 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.002 local terms energy: -89.542053 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -25.811 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -270.638245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.638245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.638245 (E_RNA) where: Base-Base interactions energy: -199.186 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.040 local terms energy: -71.412086 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -269.185627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.185627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.185627 (E_RNA) where: Base-Base interactions energy: -184.580 where: short stacking energy: -80.996 Base-Backbone interact. energy: 2.297 local terms energy: -86.903054 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -138.012006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.012006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.012006 (E_RNA) where: Base-Base interactions energy: -63.341 where: short stacking energy: -40.663 Base-Backbone interact. energy: -0.025 local terms energy: -74.646367 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -93.879226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.879226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.879226 (E_RNA) where: Base-Base interactions energy: -50.155 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.152 local terms energy: -43.572025 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -92.004858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.004858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.004858 (E_RNA) where: Base-Base interactions energy: -25.769 where: short stacking energy: -24.063 Base-Backbone interact. energy: -1.132 local terms energy: -65.104512 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -5.808 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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -308.195667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.195667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.195667 (E_RNA) where: Base-Base interactions energy: -210.518 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.012 local terms energy: -97.665491 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -25.921 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -302.271141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.271141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.271141 (E_RNA) where: Base-Base interactions energy: -200.943 where: short stacking energy: -82.448 Base-Backbone interact. energy: -0.048 local terms energy: -101.280171 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -27.687 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: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -297.004755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.004755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.004755 (E_RNA) where: Base-Base interactions energy: -211.983 where: short stacking energy: -81.512 Base-Backbone interact. energy: -0.610 local terms energy: -84.412022 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -3.006 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -287.996983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.996983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.996983 (E_RNA) where: Base-Base interactions energy: -206.400 where: short stacking energy: -92.115 Base-Backbone interact. energy: 0.369 local terms energy: -81.965358 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -291.261429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.261429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.261429 (E_RNA) where: Base-Base interactions energy: -204.349 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.881 local terms energy: -86.031715 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -242.736947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.736947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.736947 (E_RNA) where: Base-Base interactions energy: -161.366 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.048 local terms energy: -81.322691 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -257.708272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.708272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.708272 (E_RNA) where: Base-Base interactions energy: -177.592 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.136 local terms energy: -79.980137 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -9.898 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -148.967110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.967110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.967110 (E_RNA) where: Base-Base interactions energy: -91.336 where: short stacking energy: -30.729 Base-Backbone interact. energy: -0.222 local terms energy: -57.409527 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -94.710874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.710874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.710874 (E_RNA) where: Base-Base interactions energy: -35.182 where: short stacking energy: -35.182 Base-Backbone interact. energy: 1.045 local terms energy: -60.574384 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -2.138 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: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -92.828135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.828135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.828135 (E_RNA) where: Base-Base interactions energy: -31.036 where: short stacking energy: -30.702 Base-Backbone interact. energy: -0.182 local terms energy: -61.610900 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -307.987331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987331 (E_RNA) where: Base-Base interactions energy: -213.335 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.098 local terms energy: -94.553746 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -307.322373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.322373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.322373 (E_RNA) where: Base-Base interactions energy: -214.212 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.109 local terms energy: -93.001075 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -297.236264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.236264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.236264 (E_RNA) where: Base-Base interactions energy: -214.833 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.004 local terms energy: -82.398807 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -294.209939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.209939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.209939 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -91.561 Base-Backbone interact. energy: -0.099 local terms energy: -94.398155 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -290.849593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.849593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.849593 (E_RNA) where: Base-Base interactions energy: -205.255 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.723 local terms energy: -84.871230 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -248.432173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.432173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.432173 (E_RNA) where: Base-Base interactions energy: -173.744 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.469 local terms energy: -74.219968 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -211.518839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.518839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.518839 (E_RNA) where: Base-Base interactions energy: -133.177 where: short stacking energy: -55.851 Base-Backbone interact. energy: -0.024 local terms energy: -78.317572 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -161.241417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.241417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.241417 (E_RNA) where: Base-Base interactions energy: -93.449 where: short stacking energy: -34.564 Base-Backbone interact. energy: 1.837 local terms energy: -69.628951 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -97.574359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.574359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.574359 (E_RNA) where: Base-Base interactions energy: -29.862 where: short stacking energy: -20.421 Base-Backbone interact. energy: -0.330 local terms energy: -67.382213 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -88.945699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.945699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.945699 (E_RNA) where: Base-Base interactions energy: -32.206 where: short stacking energy: -28.745 Base-Backbone interact. energy: 1.427 local terms energy: -58.166608 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -8.315 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -310.253211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.253211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.253211 (E_RNA) where: Base-Base interactions energy: -215.978 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.315 local terms energy: -93.960628 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -28.915 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -304.122783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.122783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.122783 (E_RNA) where: Base-Base interactions energy: -208.508 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.036 local terms energy: -95.578733 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -294.744590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.744590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.744590 (E_RNA) where: Base-Base interactions energy: -203.650 where: short stacking energy: -79.695 Base-Backbone interact. energy: -0.288 local terms energy: -90.806556 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.824 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -305.817910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.817910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.817910 (E_RNA) where: Base-Base interactions energy: -214.708 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.001 local terms energy: -91.108941 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -295.630666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.630666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.630666 (E_RNA) where: Base-Base interactions energy: -209.992 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.627 local terms energy: -85.011309 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -281.972111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.972111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.972111 (E_RNA) where: Base-Base interactions energy: -192.511 where: short stacking energy: -79.625 Base-Backbone interact. energy: -0.116 local terms energy: -89.344511 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -228.913749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.913749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.913749 (E_RNA) where: Base-Base interactions energy: -157.396 where: short stacking energy: -71.564 Base-Backbone interact. energy: -0.168 local terms energy: -71.349602 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -148.230044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.230044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.230044 (E_RNA) where: Base-Base interactions energy: -85.360 where: short stacking energy: -34.847 Base-Backbone interact. energy: -0.151 local terms energy: -62.718942 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -6.448 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: 218 Temperature: 1.300000 Total energy: -119.176942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.176942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.176942 (E_RNA) where: Base-Base interactions energy: -56.139 where: short stacking energy: -34.464 Base-Backbone interact. energy: 1.322 local terms energy: -64.360540 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -8.269 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: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -81.730012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.730012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.730012 (E_RNA) where: Base-Base interactions energy: -31.482 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.268 local terms energy: -49.980476 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -8.885 flat angles P-C4'-P energy: -7.374 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -308.373120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.373120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.373120 (E_RNA) where: Base-Base interactions energy: -210.484 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.013 local terms energy: -97.875851 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -26.567 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -302.153863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.153863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.153863 (E_RNA) where: Base-Base interactions energy: -208.524 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.089 local terms energy: -93.540581 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -29.754 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -294.704577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.704577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.704577 (E_RNA) where: Base-Base interactions energy: -206.991 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.081 local terms energy: -87.632039 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -289.626312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.626312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.626312 (E_RNA) where: Base-Base interactions energy: -202.227 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.010 local terms energy: -87.389916 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -287.128089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.128089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.128089 (E_RNA) where: Base-Base interactions energy: -198.876 where: short stacking energy: -80.565 Base-Backbone interact. energy: 1.940 local terms energy: -90.191547 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -25.795 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: 219 Temperature: 1.150000 Total energy: -282.587991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.587991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.587991 (E_RNA) where: Base-Base interactions energy: -201.069 where: short stacking energy: -78.800 Base-Backbone interact. energy: -0.032 local terms energy: -81.486641 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -212.828082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.828082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.828082 (E_RNA) where: Base-Base interactions energy: -140.496 where: short stacking energy: -60.608 Base-Backbone interact. energy: -0.108 local terms energy: -72.224511 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -15.723 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: 219 Temperature: 1.250000 Total energy: -170.067817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.067817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.067817 (E_RNA) where: Base-Base interactions energy: -104.242 where: short stacking energy: -54.750 Base-Backbone interact. energy: -0.353 local terms energy: -65.473177 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -12.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -108.091370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.091370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.091370 (E_RNA) where: Base-Base interactions energy: -42.931 where: short stacking energy: -32.520 Base-Backbone interact. energy: -1.211 local terms energy: -63.949239 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -5.073 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -83.052817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.052817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.052817 (E_RNA) where: Base-Base interactions energy: -22.835 where: short stacking energy: -20.174 Base-Backbone interact. energy: -0.374 local terms energy: -59.843754 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -6.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -305.450437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.450437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.450437 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -84.891 Base-Backbone interact. energy: -0.075 local terms energy: -93.262089 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -304.352763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.352763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.352763 (E_RNA) where: Base-Base interactions energy: -208.205 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.016 local terms energy: -96.131428 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -297.824031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.824031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.824031 (E_RNA) where: Base-Base interactions energy: -203.206 where: short stacking energy: -81.850 Base-Backbone interact. energy: 0.296 local terms energy: -94.913769 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -291.251757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.251757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.251757 (E_RNA) where: Base-Base interactions energy: -204.109 where: short stacking energy: -78.539 Base-Backbone interact. energy: -0.004 local terms energy: -87.138777 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -288.438800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.438800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.438800 (E_RNA) where: Base-Base interactions energy: -207.995 where: short stacking energy: -82.203 Base-Backbone interact. energy: -0.022 local terms energy: -80.421390 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -27.026 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: 220 Temperature: 1.150000 Total energy: -262.232955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.232955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.232955 (E_RNA) where: Base-Base interactions energy: -176.985 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.059 local terms energy: -85.189204 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -210.797925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.797925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.797925 (E_RNA) where: Base-Base interactions energy: -130.801 where: short stacking energy: -48.498 Base-Backbone interact. energy: -0.556 local terms energy: -79.440533 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -127.628003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.628003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.628003 (E_RNA) where: Base-Base interactions energy: -64.831 where: short stacking energy: -39.039 Base-Backbone interact. energy: -0.405 local terms energy: -62.391902 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -114.964167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.964167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.964167 (E_RNA) where: Base-Base interactions energy: -51.602 where: short stacking energy: -20.638 Base-Backbone interact. energy: 1.381 local terms energy: -64.743563 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -94.191626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.191626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.191626 (E_RNA) where: Base-Base interactions energy: -32.286 where: short stacking energy: -30.963 Base-Backbone interact. energy: -0.184 local terms energy: -61.721264 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -309.134304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.134304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.134304 (E_RNA) where: Base-Base interactions energy: -208.665 where: short stacking energy: -83.451 Base-Backbone interact. energy: 0.150 local terms energy: -100.619019 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -299.029523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.029523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.029523 (E_RNA) where: Base-Base interactions energy: -201.408 where: short stacking energy: -93.689 Base-Backbone interact. energy: -0.018 local terms energy: -97.603269 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -27.090 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -289.241860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.241860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.241860 (E_RNA) where: Base-Base interactions energy: -198.431 where: short stacking energy: -82.877 Base-Backbone interact. energy: -0.122 local terms energy: -90.688632 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -296.559161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.559161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.559161 (E_RNA) where: Base-Base interactions energy: -207.989 where: short stacking energy: -80.838 Base-Backbone interact. energy: -0.093 local terms energy: -88.477458 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -281.577753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.577753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.577753 (E_RNA) where: Base-Base interactions energy: -202.817 where: short stacking energy: -79.952 Base-Backbone interact. energy: -1.263 local terms energy: -77.497845 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -277.832940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.832940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.832940 (E_RNA) where: Base-Base interactions energy: -191.392 where: short stacking energy: -72.447 Base-Backbone interact. energy: -0.118 local terms energy: -86.322460 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -222.158135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.158135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.158135 (E_RNA) where: Base-Base interactions energy: -144.716 where: short stacking energy: -64.116 Base-Backbone interact. energy: -0.241 local terms energy: -77.201121 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -16.988 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: 221 Temperature: 1.250000 Total energy: -99.803355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.803355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.803355 (E_RNA) where: Base-Base interactions energy: -39.969 where: short stacking energy: -33.902 Base-Backbone interact. energy: -0.313 local terms energy: -59.520926 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -89.682889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.682889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.682889 (E_RNA) where: Base-Base interactions energy: -26.767 where: short stacking energy: -26.771 Base-Backbone interact. energy: -1.022 local terms energy: -61.894167 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -93.349077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.349077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.349077 (E_RNA) where: Base-Base interactions energy: -38.751 where: short stacking energy: -31.813 Base-Backbone interact. energy: 0.602 local terms energy: -55.200059 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -6.626 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -305.885496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.885496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.885496 (E_RNA) where: Base-Base interactions energy: -205.312 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.001 local terms energy: -100.571921 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -25.778 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -306.685358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.685358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.685358 (E_RNA) where: Base-Base interactions energy: -210.842 where: short stacking energy: -88.742 Base-Backbone interact. energy: -0.017 local terms energy: -95.826900 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -24.684 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -293.120664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.120664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.120664 (E_RNA) where: Base-Base interactions energy: -196.994 where: short stacking energy: -78.731 Base-Backbone interact. energy: -0.008 local terms energy: -96.118572 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -290.003415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.003415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.003415 (E_RNA) where: Base-Base interactions energy: -207.462 where: short stacking energy: -89.596 Base-Backbone interact. energy: 2.170 local terms energy: -84.711777 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -280.591587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.591587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.591587 (E_RNA) where: Base-Base interactions energy: -186.991 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.017 local terms energy: -93.583926 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -278.077407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.077407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.077407 (E_RNA) where: Base-Base interactions energy: -188.022 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.245 local terms energy: -89.810086 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -230.265399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.265399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.265399 (E_RNA) where: Base-Base interactions energy: -150.902 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.358 local terms energy: -79.006079 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -117.731079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.731079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.731079 (E_RNA) where: Base-Base interactions energy: -61.186 where: short stacking energy: -35.755 Base-Backbone interact. energy: 0.061 local terms energy: -56.605420 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -118.678267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.678267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.678267 (E_RNA) where: Base-Base interactions energy: -66.252 where: short stacking energy: -25.119 Base-Backbone interact. energy: -1.333 local terms energy: -51.093611 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -10.769 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -87.551212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.551212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.551212 (E_RNA) where: Base-Base interactions energy: -25.989 where: short stacking energy: -24.492 Base-Backbone interact. energy: -0.330 local terms energy: -61.232456 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -12.530 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -303.555383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.555383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.555383 (E_RNA) where: Base-Base interactions energy: -207.012 where: short stacking energy: -90.804 Base-Backbone interact. energy: 0.173 local terms energy: -96.715759 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -302.676471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.676471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.676471 (E_RNA) where: Base-Base interactions energy: -213.053 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.006 local terms energy: -89.617519 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -292.029587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.029587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.029587 (E_RNA) where: Base-Base interactions energy: -206.104 where: short stacking energy: -81.817 Base-Backbone interact. energy: 0.455 local terms energy: -86.380540 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -277.654227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.654227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.654227 (E_RNA) where: Base-Base interactions energy: -198.079 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.108 local terms energy: -79.467492 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -282.825907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.825907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.825907 (E_RNA) where: Base-Base interactions energy: -188.924 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.012 local terms energy: -93.890448 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -264.577737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.577737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.577737 (E_RNA) where: Base-Base interactions energy: -182.357 where: short stacking energy: -67.996 Base-Backbone interact. energy: 1.967 local terms energy: -84.187119 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -224.179268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.179268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.179268 (E_RNA) where: Base-Base interactions energy: -142.740 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.129 local terms energy: -81.310664 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -106.072741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.072741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.072741 (E_RNA) where: Base-Base interactions energy: -35.815 where: short stacking energy: -28.485 Base-Backbone interact. energy: 0.726 local terms energy: -70.984310 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -101.522664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.522664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.522664 (E_RNA) where: Base-Base interactions energy: -32.349 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.182 local terms energy: -68.991495 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -84.459678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.459678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.459678 (E_RNA) where: Base-Base interactions energy: -31.012 where: short stacking energy: -16.702 Base-Backbone interact. energy: -0.256 local terms energy: -53.191841 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: 1.468 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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -305.896191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.896191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.896191 (E_RNA) where: Base-Base interactions energy: -208.210 where: short stacking energy: -89.598 Base-Backbone interact. energy: -0.108 local terms energy: -97.578483 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -299.489080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.489080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.489080 (E_RNA) where: Base-Base interactions energy: -206.968 where: short stacking energy: -84.787 Base-Backbone interact. energy: -0.003 local terms energy: -92.517939 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -28.586 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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -283.520061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.520061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.520061 (E_RNA) where: Base-Base interactions energy: -188.268 where: short stacking energy: -84.049 Base-Backbone interact. energy: -0.119 local terms energy: -95.132968 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -303.961820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.961820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.961820 (E_RNA) where: Base-Base interactions energy: -209.758 where: short stacking energy: -84.578 Base-Backbone interact. energy: -0.047 local terms energy: -94.156408 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -24.073 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -279.683738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.683738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.683738 (E_RNA) where: Base-Base interactions energy: -195.425 where: short stacking energy: -78.502 Base-Backbone interact. energy: -0.068 local terms energy: -84.190870 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -284.621149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.621149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.621149 (E_RNA) where: Base-Base interactions energy: -199.714 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.072 local terms energy: -84.835467 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -180.463789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.463789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.463789 (E_RNA) where: Base-Base interactions energy: -121.601 where: short stacking energy: -45.492 Base-Backbone interact. energy: -0.538 local terms energy: -58.324889 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -114.238773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.238773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.238773 (E_RNA) where: Base-Base interactions energy: -53.187 where: short stacking energy: -39.402 Base-Backbone interact. energy: -0.070 local terms energy: -60.982257 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -91.595814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.595814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.595814 (E_RNA) where: Base-Base interactions energy: -33.590 where: short stacking energy: -31.296 Base-Backbone interact. energy: -0.084 local terms energy: -57.922344 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -9.793 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -86.507179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.507179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.507179 (E_RNA) where: Base-Base interactions energy: -26.016 where: short stacking energy: -24.569 Base-Backbone interact. energy: -0.108 local terms energy: -60.383512 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: 3.138 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: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -302.947644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.947644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.947644 (E_RNA) where: Base-Base interactions energy: -208.142 where: short stacking energy: -81.108 Base-Backbone interact. energy: -0.293 local terms energy: -94.513008 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -309.392803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.392803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.392803 (E_RNA) where: Base-Base interactions energy: -211.219 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.260 local terms energy: -97.913463 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -302.434458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.434458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.434458 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -79.616 Base-Backbone interact. energy: -0.061 local terms energy: -95.612383 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -286.091250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.091250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.091250 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -78.511 Base-Backbone interact. energy: -0.020 local terms energy: -92.694957 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -291.277277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.277277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.277277 (E_RNA) where: Base-Base interactions energy: -193.933 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.172 local terms energy: -97.172692 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -282.119490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.119490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.119490 (E_RNA) where: Base-Base interactions energy: -189.581 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.198 local terms energy: -92.340199 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -186.967953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.967953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.967953 (E_RNA) where: Base-Base interactions energy: -107.601 where: short stacking energy: -54.333 Base-Backbone interact. energy: -0.545 local terms energy: -78.821956 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -95.349519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.349519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.349519 (E_RNA) where: Base-Base interactions energy: -30.492 where: short stacking energy: -27.100 Base-Backbone interact. energy: -0.290 local terms energy: -64.567471 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -3.952 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -104.633009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.633009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.633009 (E_RNA) where: Base-Base interactions energy: -45.535 where: short stacking energy: -45.535 Base-Backbone interact. energy: -0.071 local terms energy: -59.027497 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -4.962 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: 225 Temperature: 1.350000 Total energy: -95.246854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.246854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.246854 (E_RNA) where: Base-Base interactions energy: -32.259 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.254 local terms energy: -62.733487 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -305.140416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.140416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.140416 (E_RNA) where: Base-Base interactions energy: -205.737 where: short stacking energy: -84.281 Base-Backbone interact. energy: -0.118 local terms energy: -99.285742 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -302.175118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.175118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.175118 (E_RNA) where: Base-Base interactions energy: -203.260 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.008 local terms energy: -98.907398 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -28.634 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -297.760395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.760395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.760395 (E_RNA) where: Base-Base interactions energy: -200.572 where: short stacking energy: -80.784 Base-Backbone interact. energy: -0.357 local terms energy: -96.831185 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -295.710245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.710245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.710245 (E_RNA) where: Base-Base interactions energy: -202.496 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.099 local terms energy: -93.115796 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -28.185 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -286.582258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.582258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.582258 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -78.899 Base-Backbone interact. energy: -0.055 local terms energy: -86.710419 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -285.480592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.480592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.480592 (E_RNA) where: Base-Base interactions energy: -199.126 where: short stacking energy: -87.280 Base-Backbone interact. energy: 0.218 local terms energy: -86.572153 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -24.675 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -166.436644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.436644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.436644 (E_RNA) where: Base-Base interactions energy: -101.485 where: short stacking energy: -49.913 Base-Backbone interact. energy: -0.127 local terms energy: -64.824718 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -8.896 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -111.206784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.206784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.206784 (E_RNA) where: Base-Base interactions energy: -35.597 where: short stacking energy: -35.597 Base-Backbone interact. energy: -0.101 local terms energy: -75.508879 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -11.365 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -106.440704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.440704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.440704 (E_RNA) where: Base-Base interactions energy: -48.272 where: short stacking energy: -40.794 Base-Backbone interact. energy: 1.334 local terms energy: -59.502559 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -4.073 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -88.798087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.798087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.798087 (E_RNA) where: Base-Base interactions energy: -31.980 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.029 local terms energy: -56.789219 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -4.541 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -305.427760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.427760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.427760 (E_RNA) where: Base-Base interactions energy: -210.428 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.145 local terms energy: -94.854210 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -297.319678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.319678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.319678 (E_RNA) where: Base-Base interactions energy: -209.254 where: short stacking energy: -79.547 Base-Backbone interact. energy: -0.126 local terms energy: -87.939029 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -24.754 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -301.441782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.441782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.441782 (E_RNA) where: Base-Base interactions energy: -208.980 where: short stacking energy: -87.033 Base-Backbone interact. energy: -0.001 local terms energy: -92.460364 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -291.137161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.137161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.137161 (E_RNA) where: Base-Base interactions energy: -198.292 where: short stacking energy: -83.907 Base-Backbone interact. energy: -0.004 local terms energy: -92.840389 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -281.346118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.346118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.346118 (E_RNA) where: Base-Base interactions energy: -192.962 where: short stacking energy: -78.536 Base-Backbone interact. energy: -0.092 local terms energy: -88.292100 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -271.446176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.446176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.446176 (E_RNA) where: Base-Base interactions energy: -189.171 where: short stacking energy: -76.962 Base-Backbone interact. energy: 0.363 local terms energy: -82.639043 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -195.652537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.652537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.652537 (E_RNA) where: Base-Base interactions energy: -130.254 where: short stacking energy: -65.992 Base-Backbone interact. energy: -0.251 local terms energy: -65.147298 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -110.071200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.071200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.071200 (E_RNA) where: Base-Base interactions energy: -45.263 where: short stacking energy: -35.365 Base-Backbone interact. energy: -0.326 local terms energy: -64.482163 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -97.003585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.003585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.003585 (E_RNA) where: Base-Base interactions energy: -32.688 where: short stacking energy: -27.389 Base-Backbone interact. energy: -0.292 local terms energy: -64.024054 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -93.492872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.492872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.492872 (E_RNA) where: Base-Base interactions energy: -30.362 where: short stacking energy: -30.362 Base-Backbone interact. energy: -0.202 local terms energy: -62.929515 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: 1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -305.823952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.823952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.823952 (E_RNA) where: Base-Base interactions energy: -208.867 where: short stacking energy: -80.244 Base-Backbone interact. energy: -0.003 local terms energy: -96.953830 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -309.080892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.080892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.080892 (E_RNA) where: Base-Base interactions energy: -214.692 where: short stacking energy: -88.994 Base-Backbone interact. energy: -0.011 local terms energy: -94.377387 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -299.515684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.515684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.515684 (E_RNA) where: Base-Base interactions energy: -209.133 where: short stacking energy: -86.900 Base-Backbone interact. energy: -0.071 local terms energy: -90.311092 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -287.949279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.949279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.949279 (E_RNA) where: Base-Base interactions energy: -187.471 where: short stacking energy: -78.593 Base-Backbone interact. energy: -0.089 local terms energy: -100.389539 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -287.000263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.000263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.000263 (E_RNA) where: Base-Base interactions energy: -196.893 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.126 local terms energy: -89.981380 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -279.326750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.326750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.326750 (E_RNA) where: Base-Base interactions energy: -201.243 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.224 local terms energy: -77.859821 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -194.011330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.011330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.011330 (E_RNA) where: Base-Base interactions energy: -125.497 where: short stacking energy: -63.074 Base-Backbone interact. energy: -0.211 local terms energy: -68.303564 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -98.006709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.006709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.006709 (E_RNA) where: Base-Base interactions energy: -41.997 where: short stacking energy: -22.882 Base-Backbone interact. energy: -0.034 local terms energy: -55.975244 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -8.821 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -96.402479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.402479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.402479 (E_RNA) where: Base-Base interactions energy: -40.427 where: short stacking energy: -35.390 Base-Backbone interact. energy: -0.189 local terms energy: -55.785763 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -104.668105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.668105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.668105 (E_RNA) where: Base-Base interactions energy: -45.926 where: short stacking energy: -40.080 Base-Backbone interact. energy: -0.325 local terms energy: -58.417043 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -10.385 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: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -308.195125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.195125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.195125 (E_RNA) where: Base-Base interactions energy: -212.988 where: short stacking energy: -85.020 Base-Backbone interact. energy: -0.002 local terms energy: -95.204710 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -26.463 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -298.076338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.076338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.076338 (E_RNA) where: Base-Base interactions energy: -200.292 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.513 local terms energy: -97.271862 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -298.279859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.279859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.279859 (E_RNA) where: Base-Base interactions energy: -200.424 where: short stacking energy: -84.148 Base-Backbone interact. energy: 0.188 local terms energy: -98.044416 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -298.953221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.953221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.953221 (E_RNA) where: Base-Base interactions energy: -208.033 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.002 local terms energy: -90.918011 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -283.025322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.025322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.025322 (E_RNA) where: Base-Base interactions energy: -197.914 where: short stacking energy: -85.699 Base-Backbone interact. energy: -0.007 local terms energy: -85.104048 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -211.073795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.073795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.073795 (E_RNA) where: Base-Base interactions energy: -135.488 where: short stacking energy: -66.529 Base-Backbone interact. energy: -0.650 local terms energy: -74.935703 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -289.046768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.046768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.046768 (E_RNA) where: Base-Base interactions energy: -207.004 where: short stacking energy: -84.447 Base-Backbone interact. energy: 0.242 local terms energy: -82.284999 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -98.125411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.125411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.125411 (E_RNA) where: Base-Base interactions energy: -46.680 where: short stacking energy: -27.330 Base-Backbone interact. energy: 1.994 local terms energy: -53.438870 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -108.635824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.635824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.635824 (E_RNA) where: Base-Base interactions energy: -54.268 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.467 local terms energy: -53.900998 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: 2.551 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -119.314040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.314040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.314040 (E_RNA) where: Base-Base interactions energy: -53.630 where: short stacking energy: -25.195 Base-Backbone interact. energy: -0.433 local terms energy: -65.250358 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -311.487601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.487601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.487601 (E_RNA) where: Base-Base interactions energy: -214.145 where: short stacking energy: -87.674 Base-Backbone interact. energy: 0.052 local terms energy: -97.394128 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -297.867460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.867460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.867460 (E_RNA) where: Base-Base interactions energy: -208.151 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.343 local terms energy: -89.373340 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -300.681007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.681007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.681007 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -83.037 Base-Backbone interact. energy: -0.073 local terms energy: -97.358824 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -25.755 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: 230 Temperature: 1.050000 Total energy: -289.119252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.119252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.119252 (E_RNA) where: Base-Base interactions energy: -197.599 where: short stacking energy: -85.328 Base-Backbone interact. energy: -0.059 local terms energy: -91.460934 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -223.233217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.233217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.233217 (E_RNA) where: Base-Base interactions energy: -148.792 where: short stacking energy: -67.958 Base-Backbone interact. energy: 1.128 local terms energy: -75.569390 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -15.982 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -280.428375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.428375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.428375 (E_RNA) where: Base-Base interactions energy: -196.084 where: short stacking energy: -79.044 Base-Backbone interact. energy: -0.001 local terms energy: -84.342659 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -263.366768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.366768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.366768 (E_RNA) where: Base-Base interactions energy: -189.059 where: short stacking energy: -67.387 Base-Backbone interact. energy: -0.121 local terms energy: -74.186735 where: bonds (distance) C4'-P energy: -7.103 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -110.160687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.160687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.160687 (E_RNA) where: Base-Base interactions energy: -46.698 where: short stacking energy: -27.122 Base-Backbone interact. energy: -0.242 local terms energy: -63.220791 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -113.723392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.723392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.723392 (E_RNA) where: Base-Base interactions energy: -60.973 where: short stacking energy: -30.428 Base-Backbone interact. energy: 0.525 local terms energy: -53.275244 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -94.275222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.275222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.275222 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -23.064 Base-Backbone interact. energy: -0.897 local terms energy: -49.471448 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: 7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -303.504516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.504516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.504516 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.810 local terms energy: -93.842432 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -26.486 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: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -302.314409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.314409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.314409 (E_RNA) where: Base-Base interactions energy: -210.557 where: short stacking energy: -92.364 Base-Backbone interact. energy: -0.001 local terms energy: -91.756321 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -296.786006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.786006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.786006 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -81.327 Base-Backbone interact. energy: -0.089 local terms energy: -89.261490 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -283.565078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.565078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.565078 (E_RNA) where: Base-Base interactions energy: -193.517 where: short stacking energy: -77.901 Base-Backbone interact. energy: 0.275 local terms energy: -90.322875 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -26.049 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -216.510768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.510768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.510768 (E_RNA) where: Base-Base interactions energy: -149.788 where: short stacking energy: -68.981 Base-Backbone interact. energy: 0.393 local terms energy: -67.115604 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -262.520426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.520426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.520426 (E_RNA) where: Base-Base interactions energy: -178.361 where: short stacking energy: -68.320 Base-Backbone interact. energy: -0.087 local terms energy: -84.072752 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -267.267101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.267101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.267101 (E_RNA) where: Base-Base interactions energy: -188.632 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.705 local terms energy: -77.930430 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -24.171 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -131.678746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.678746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.678746 (E_RNA) where: Base-Base interactions energy: -75.204 where: short stacking energy: -39.766 Base-Backbone interact. energy: -1.008 local terms energy: -55.466727 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -90.403452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.403452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.403452 (E_RNA) where: Base-Base interactions energy: -37.891 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.122 local terms energy: -52.390792 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -97.716699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.716699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.716699 (E_RNA) where: Base-Base interactions energy: -28.247 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.308 local terms energy: -69.161460 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -303.486922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.486922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.486922 (E_RNA) where: Base-Base interactions energy: -209.952 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.128 local terms energy: -93.406887 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -299.086730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.086730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.086730 (E_RNA) where: Base-Base interactions energy: -202.154 where: short stacking energy: -80.689 Base-Backbone interact. energy: -0.010 local terms energy: -96.923547 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -25.394 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -287.030496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.030496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.030496 (E_RNA) where: Base-Base interactions energy: -193.067 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.000 local terms energy: -93.963279 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -292.892890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.892890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.892890 (E_RNA) where: Base-Base interactions energy: -203.637 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.084 local terms energy: -89.171436 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -26.244 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -273.267824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.267824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267824 (E_RNA) where: Base-Base interactions energy: -182.173 where: short stacking energy: -77.599 Base-Backbone interact. energy: 0.592 local terms energy: -91.686872 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -22.332 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: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -197.408685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.408685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.408685 (E_RNA) where: Base-Base interactions energy: -131.928 where: short stacking energy: -63.541 Base-Backbone interact. energy: 1.227 local terms energy: -66.707894 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -271.054370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.054370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.054370 (E_RNA) where: Base-Base interactions energy: -191.450 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.320 local terms energy: -79.284263 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -25.166 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -136.114404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.114404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.114404 (E_RNA) where: Base-Base interactions energy: -77.045 where: short stacking energy: -33.484 Base-Backbone interact. energy: -0.404 local terms energy: -58.665461 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -105.845532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.845532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.845532 (E_RNA) where: Base-Base interactions energy: -60.969 where: short stacking energy: -24.968 Base-Backbone interact. energy: 1.190 local terms energy: -46.066792 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -7.800 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -97.050179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.050179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.050179 (E_RNA) where: Base-Base interactions energy: -31.909 where: short stacking energy: -31.377 Base-Backbone interact. energy: -0.105 local terms energy: -65.035928 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -306.964133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.964133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.964133 (E_RNA) where: Base-Base interactions energy: -205.506 where: short stacking energy: -86.630 Base-Backbone interact. energy: -0.080 local terms energy: -101.378798 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -295.656325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.656325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.656325 (E_RNA) where: Base-Base interactions energy: -193.270 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.005 local terms energy: -102.381472 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -25.778 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: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -298.994825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.994825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.994825 (E_RNA) where: Base-Base interactions energy: -202.822 where: short stacking energy: -82.853 Base-Backbone interact. energy: 0.949 local terms energy: -97.121510 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -29.362 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -291.659011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.659011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.659011 (E_RNA) where: Base-Base interactions energy: -201.001 where: short stacking energy: -81.301 Base-Backbone interact. energy: -0.145 local terms energy: -90.513259 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -280.476762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.476762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.476762 (E_RNA) where: Base-Base interactions energy: -191.074 where: short stacking energy: -79.228 Base-Backbone interact. energy: -0.065 local terms energy: -89.337931 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -25.639 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -273.141086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.141086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.141086 (E_RNA) where: Base-Base interactions energy: -183.951 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.008 local terms energy: -89.182486 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -165.498387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.498387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.498387 (E_RNA) where: Base-Base interactions energy: -93.568 where: short stacking energy: -53.310 Base-Backbone interact. energy: -0.170 local terms energy: -71.760065 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -116.810288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.810288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.810288 (E_RNA) where: Base-Base interactions energy: -61.237 where: short stacking energy: -43.703 Base-Backbone interact. energy: 1.154 local terms energy: -56.726476 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -108.829751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.829751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.829751 (E_RNA) where: Base-Base interactions energy: -51.573 where: short stacking energy: -24.794 Base-Backbone interact. energy: 0.052 local terms energy: -57.309468 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -10.210 flat angles P-C4'-P energy: -4.060 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -102.349195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.349195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.349195 (E_RNA) where: Base-Base interactions energy: -39.269 where: short stacking energy: -39.269 Base-Backbone interact. energy: 2.185 local terms energy: -65.265139 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -4.612 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -305.876265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.876265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.876265 (E_RNA) where: Base-Base interactions energy: -207.198 where: short stacking energy: -83.985 Base-Backbone interact. energy: -0.294 local terms energy: -98.384848 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -301.534963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.534963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.534963 (E_RNA) where: Base-Base interactions energy: -212.922 where: short stacking energy: -83.548 Base-Backbone interact. energy: -0.079 local terms energy: -88.533665 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -27.687 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: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -291.266363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.266363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.266363 (E_RNA) where: Base-Base interactions energy: -195.040 where: short stacking energy: -88.796 Base-Backbone interact. energy: -0.084 local terms energy: -96.141605 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -288.998602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.998602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.998602 (E_RNA) where: Base-Base interactions energy: -196.342 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.309 local terms energy: -92.347644 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -279.129536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.129536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.129536 (E_RNA) where: Base-Base interactions energy: -204.498 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.009 local terms energy: -74.622527 where: bonds (distance) C4'-P energy: -9.848 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -279.887284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.887284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.887284 (E_RNA) where: Base-Base interactions energy: -194.740 where: short stacking energy: -89.870 Base-Backbone interact. energy: -0.496 local terms energy: -84.650932 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -176.790340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.790340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.790340 (E_RNA) where: Base-Base interactions energy: -110.149 where: short stacking energy: -36.331 Base-Backbone interact. energy: -0.392 local terms energy: -66.248700 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -114.753046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.753046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.753046 (E_RNA) where: Base-Base interactions energy: -53.638 where: short stacking energy: -31.634 Base-Backbone interact. energy: -0.350 local terms energy: -60.765587 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -103.752816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.752816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.752816 (E_RNA) where: Base-Base interactions energy: -42.609 where: short stacking energy: -33.861 Base-Backbone interact. energy: -0.378 local terms energy: -60.765819 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -88.422411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.422411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.422411 (E_RNA) where: Base-Base interactions energy: -33.651 where: short stacking energy: -28.791 Base-Backbone interact. energy: -0.237 local terms energy: -54.534467 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -6.833 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: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -307.743136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.743136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.743136 (E_RNA) where: Base-Base interactions energy: -206.144 where: short stacking energy: -87.219 Base-Backbone interact. energy: -0.002 local terms energy: -101.597344 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -296.491586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.491586 (E_RNA) where: Base-Base interactions energy: -199.085 where: short stacking energy: -73.558 Base-Backbone interact. energy: -0.195 local terms energy: -97.211568 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -303.938258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.938258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.938258 (E_RNA) where: Base-Base interactions energy: -207.610 where: short stacking energy: -84.453 Base-Backbone interact. energy: 1.146 local terms energy: -97.474126 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -13.473 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: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -299.968672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.968672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.968672 (E_RNA) where: Base-Base interactions energy: -202.630 where: short stacking energy: -80.842 Base-Backbone interact. energy: -0.930 local terms energy: -96.408174 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -292.418029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.418029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.418029 (E_RNA) where: Base-Base interactions energy: -203.819 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.131 local terms energy: -88.467596 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -263.227030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.227030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.227030 (E_RNA) where: Base-Base interactions energy: -176.744 where: short stacking energy: -77.255 Base-Backbone interact. energy: 0.523 local terms energy: -87.005903 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -25.648 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -185.470109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.470109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.470109 (E_RNA) where: Base-Base interactions energy: -117.593 where: short stacking energy: -48.882 Base-Backbone interact. energy: -0.355 local terms energy: -67.522356 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -119.725878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.725878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.725878 (E_RNA) where: Base-Base interactions energy: -51.580 where: short stacking energy: -43.007 Base-Backbone interact. energy: -0.237 local terms energy: -67.908967 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -92.798507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.798507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.798507 (E_RNA) where: Base-Base interactions energy: -32.134 where: short stacking energy: -30.264 Base-Backbone interact. energy: 0.333 local terms energy: -60.997168 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -91.348761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.348761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.348761 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -35.547 Base-Backbone interact. energy: -0.200 local terms energy: -54.923017 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -311.775965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.775965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.775965 (E_RNA) where: Base-Base interactions energy: -213.964 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.001 local terms energy: -97.811162 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -291.766891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.766891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.766891 (E_RNA) where: Base-Base interactions energy: -207.081 where: short stacking energy: -78.224 Base-Backbone interact. energy: -0.062 local terms energy: -84.623169 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -296.515509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.515509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.515509 (E_RNA) where: Base-Base interactions energy: -204.687 where: short stacking energy: -82.552 Base-Backbone interact. energy: 1.630 local terms energy: -93.458550 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -290.863161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.863161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.863161 (E_RNA) where: Base-Base interactions energy: -195.062 where: short stacking energy: -83.116 Base-Backbone interact. energy: -0.004 local terms energy: -95.797266 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -28.046 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -281.293984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.293984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.293984 (E_RNA) where: Base-Base interactions energy: -188.818 where: short stacking energy: -81.755 Base-Backbone interact. energy: -0.002 local terms energy: -92.474038 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -268.326025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.326025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.326025 (E_RNA) where: Base-Base interactions energy: -187.289 where: short stacking energy: -77.441 Base-Backbone interact. energy: 0.184 local terms energy: -81.221139 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -195.474396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.474396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.474396 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -56.795 Base-Backbone interact. energy: -0.076 local terms energy: -77.533294 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -113.626417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.626417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.626417 (E_RNA) where: Base-Base interactions energy: -59.093 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.045 local terms energy: -54.488496 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -6.789 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -3.891 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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -98.628127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.628127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.628127 (E_RNA) where: Base-Base interactions energy: -40.916 where: short stacking energy: -31.220 Base-Backbone interact. energy: 0.569 local terms energy: -58.280823 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -88.701081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.701081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.701081 (E_RNA) where: Base-Base interactions energy: -38.550 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.376 local terms energy: -49.775819 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -1.072 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -300.567403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.567403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.567403 (E_RNA) where: Base-Base interactions energy: -206.351 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.369 local terms energy: -93.848073 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -300.860488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.860488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.860488 (E_RNA) where: Base-Base interactions energy: -210.967 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.005 local terms energy: -89.888494 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -25.401 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -291.017217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.017217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.017217 (E_RNA) where: Base-Base interactions energy: -202.864 where: short stacking energy: -83.929 Base-Backbone interact. energy: -0.066 local terms energy: -88.087404 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -293.272133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.272133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.272133 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -85.472 Base-Backbone interact. energy: 0.019 local terms energy: -91.724137 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -280.659181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.659181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.659181 (E_RNA) where: Base-Base interactions energy: -194.539 where: short stacking energy: -82.500 Base-Backbone interact. energy: -0.021 local terms energy: -86.098756 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -274.794192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.794192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.794192 (E_RNA) where: Base-Base interactions energy: -189.725 where: short stacking energy: -78.452 Base-Backbone interact. energy: 0.090 local terms energy: -85.159626 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -201.391964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.391964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.391964 (E_RNA) where: Base-Base interactions energy: -139.265 where: short stacking energy: -49.872 Base-Backbone interact. energy: -0.300 local terms energy: -61.827061 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -8.311 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -9.572 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: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -107.821448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.821448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.821448 (E_RNA) where: Base-Base interactions energy: -50.050 where: short stacking energy: -26.846 Base-Backbone interact. energy: 1.297 local terms energy: -59.068986 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -6.413 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -99.760599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.760599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.760599 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -30.339 Base-Backbone interact. energy: -0.026 local terms energy: -63.836236 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.585 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -86.353171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.353171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.353171 (E_RNA) where: Base-Base interactions energy: -27.761 where: short stacking energy: -28.277 Base-Backbone interact. energy: -0.119 local terms energy: -58.472800 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: 1.639 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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -305.764015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.764015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.764015 (E_RNA) where: Base-Base interactions energy: -212.713 where: short stacking energy: -90.282 Base-Backbone interact. energy: 1.092 local terms energy: -94.142588 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -27.998 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -304.871864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.871864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.871864 (E_RNA) where: Base-Base interactions energy: -204.015 where: short stacking energy: -79.047 Base-Backbone interact. energy: -0.157 local terms energy: -100.699907 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -291.897902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.897902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.897902 (E_RNA) where: Base-Base interactions energy: -209.659 where: short stacking energy: -87.659 Base-Backbone interact. energy: -0.035 local terms energy: -82.203637 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -24.791 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: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -283.206938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.206938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.206938 (E_RNA) where: Base-Base interactions energy: -192.795 where: short stacking energy: -84.436 Base-Backbone interact. energy: 0.411 local terms energy: -90.822871 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -283.921441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.921441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.921441 (E_RNA) where: Base-Base interactions energy: -196.887 where: short stacking energy: -79.635 Base-Backbone interact. energy: -0.112 local terms energy: -86.922086 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -23.822 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -276.769602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.769602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.769602 (E_RNA) where: Base-Base interactions energy: -191.973 where: short stacking energy: -81.366 Base-Backbone interact. energy: 0.335 local terms energy: -85.131281 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -235.572735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.572735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.572735 (E_RNA) where: Base-Base interactions energy: -161.570 where: short stacking energy: -61.973 Base-Backbone interact. energy: 0.276 local terms energy: -74.279257 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -108.102960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.102960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.102960 (E_RNA) where: Base-Base interactions energy: -39.322 where: short stacking energy: -39.322 Base-Backbone interact. energy: -0.189 local terms energy: -68.591950 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -96.846025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.846025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.846025 (E_RNA) where: Base-Base interactions energy: -44.176 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.409 local terms energy: -52.261453 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -1.319 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -102.168049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.168049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.168049 (E_RNA) where: Base-Base interactions energy: -49.235 where: short stacking energy: -31.128 Base-Backbone interact. energy: -0.017 local terms energy: -52.916426 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -299.640966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.640966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.640966 (E_RNA) where: Base-Base interactions energy: -204.751 where: short stacking energy: -86.947 Base-Backbone interact. energy: -1.388 local terms energy: -93.501000 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -306.573032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.573032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.573032 (E_RNA) where: Base-Base interactions energy: -214.012 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.005 local terms energy: -92.555848 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -294.731658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.731658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.731658 (E_RNA) where: Base-Base interactions energy: -198.567 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.022 local terms energy: -96.143150 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -285.304045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.304045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.304045 (E_RNA) where: Base-Base interactions energy: -195.006 where: short stacking energy: -86.913 Base-Backbone interact. energy: -0.018 local terms energy: -90.279979 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -285.862814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.862814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.862814 (E_RNA) where: Base-Base interactions energy: -193.553 where: short stacking energy: -77.306 Base-Backbone interact. energy: -0.469 local terms energy: -91.840896 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -290.534340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.534340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.534340 (E_RNA) where: Base-Base interactions energy: -200.189 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.270 local terms energy: -90.075653 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -233.859008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.859008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.859008 (E_RNA) where: Base-Base interactions energy: -152.637 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.062 local terms energy: -81.159804 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -111.086284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.086284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.086284 (E_RNA) where: Base-Base interactions energy: -36.009 where: short stacking energy: -29.870 Base-Backbone interact. energy: -0.339 local terms energy: -74.737918 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -104.341113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.341113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341113 (E_RNA) where: Base-Base interactions energy: -49.296 where: short stacking energy: -28.222 Base-Backbone interact. energy: -0.673 local terms energy: -54.371832 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -0.839 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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -120.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.781740 (E_RNA) where: Base-Base interactions energy: -56.700 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.241 local terms energy: -63.840369 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -304.182704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.182704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.182704 (E_RNA) where: Base-Base interactions energy: -204.547 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.062 local terms energy: -99.573678 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -301.807215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.807215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.807215 (E_RNA) where: Base-Base interactions energy: -207.733 where: short stacking energy: -79.816 Base-Backbone interact. energy: -0.092 local terms energy: -93.982105 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -297.525682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.525682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.525682 (E_RNA) where: Base-Base interactions energy: -205.149 where: short stacking energy: -82.270 Base-Backbone interact. energy: -0.067 local terms energy: -92.309660 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -26.542 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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -292.040249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.040249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.040249 (E_RNA) where: Base-Base interactions energy: -196.101 where: short stacking energy: -78.227 Base-Backbone interact. energy: 0.014 local terms energy: -95.953556 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -282.270960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.270960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.270960 (E_RNA) where: Base-Base interactions energy: -191.185 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.345 local terms energy: -90.741012 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -279.588705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.588705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.588705 (E_RNA) where: Base-Base interactions energy: -194.185 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.078 local terms energy: -85.325700 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -233.921948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.921948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.921948 (E_RNA) where: Base-Base interactions energy: -154.837 where: short stacking energy: -62.270 Base-Backbone interact. energy: -0.208 local terms energy: -78.876462 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -100.167922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.167922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.167922 (E_RNA) where: Base-Base interactions energy: -34.057 where: short stacking energy: -22.880 Base-Backbone interact. energy: -0.298 local terms energy: -65.812380 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -9.842 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -99.877102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.877102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.877102 (E_RNA) where: Base-Base interactions energy: -31.901 where: short stacking energy: -30.475 Base-Backbone interact. energy: -0.280 local terms energy: -67.696583 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -2.683 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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -89.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.073934 (E_RNA) where: Base-Base interactions energy: -29.223 where: short stacking energy: -29.216 Base-Backbone interact. energy: -0.235 local terms energy: -59.615356 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -299.616185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.616185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.616185 (E_RNA) where: Base-Base interactions energy: -202.303 where: short stacking energy: -80.978 Base-Backbone interact. energy: 0.448 local terms energy: -97.761320 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -306.848584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.848584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.848584 (E_RNA) where: Base-Base interactions energy: -217.238 where: short stacking energy: -83.284 Base-Backbone interact. energy: -0.005 local terms energy: -89.605120 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -292.225824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.225824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.225824 (E_RNA) where: Base-Base interactions energy: -204.325 where: short stacking energy: -74.159 Base-Backbone interact. energy: -0.360 local terms energy: -87.541637 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -21.618 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -301.894876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.894876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.894876 (E_RNA) where: Base-Base interactions energy: -205.806 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.125 local terms energy: -95.963425 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -279.215952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.215952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.215952 (E_RNA) where: Base-Base interactions energy: -190.309 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.212 local terms energy: -88.695248 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -281.561097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.561097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.561097 (E_RNA) where: Base-Base interactions energy: -201.464 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.110 local terms energy: -79.986596 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -265.001146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.001146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.001146 (E_RNA) where: Base-Base interactions energy: -188.539 where: short stacking energy: -73.648 Base-Backbone interact. energy: 0.929 local terms energy: -77.390909 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -9.920 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -105.411938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.411938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.411938 (E_RNA) where: Base-Base interactions energy: -42.630 where: short stacking energy: -27.364 Base-Backbone interact. energy: -0.454 local terms energy: -62.327663 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -94.654279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.654279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.654279 (E_RNA) where: Base-Base interactions energy: -44.746 where: short stacking energy: -21.934 Base-Backbone interact. energy: -0.225 local terms energy: -49.683648 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -0.806 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -87.890702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.890702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.890702 (E_RNA) where: Base-Base interactions energy: -32.543 where: short stacking energy: -32.543 Base-Backbone interact. energy: -0.328 local terms energy: -55.019590 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -306.470014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.470014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.470014 (E_RNA) where: Base-Base interactions energy: -207.126 where: short stacking energy: -88.311 Base-Backbone interact. energy: -0.004 local terms energy: -99.339783 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -305.955161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.955161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.955161 (E_RNA) where: Base-Base interactions energy: -206.259 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.002 local terms energy: -99.694656 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -28.670 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -298.153987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.153987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.153987 (E_RNA) where: Base-Base interactions energy: -206.558 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.047 local terms energy: -91.549610 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -27.601 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: 242 Temperature: 1.050000 Total energy: -289.495518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.495518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.495518 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.037 local terms energy: -86.627788 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -278.620674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.620674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.620674 (E_RNA) where: Base-Base interactions energy: -198.050 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.165 local terms energy: -80.406337 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -25.431 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: 242 Temperature: 1.150000 Total energy: -279.537856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.537856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.537856 (E_RNA) where: Base-Base interactions energy: -195.467 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.001 local terms energy: -84.069900 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -276.175128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.175128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.175128 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -76.476 Base-Backbone interact. energy: 0.323 local terms energy: -85.239570 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -27.248 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -92.959406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.959406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.959406 (E_RNA) where: Base-Base interactions energy: -44.874 where: short stacking energy: -35.474 Base-Backbone interact. energy: 0.925 local terms energy: -49.010490 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -91.963693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.963693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.963693 (E_RNA) where: Base-Base interactions energy: -35.458 where: short stacking energy: -24.187 Base-Backbone interact. energy: -0.281 local terms energy: -56.225431 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: 3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -92.673765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.673765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.673765 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -20.819 Base-Backbone interact. energy: -0.440 local terms energy: -56.540554 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -296.107933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.107933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.107933 (E_RNA) where: Base-Base interactions energy: -203.685 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.007 local terms energy: -92.415158 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -24.052 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -299.458658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.458658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.458658 (E_RNA) where: Base-Base interactions energy: -212.309 where: short stacking energy: -85.794 Base-Backbone interact. energy: 0.978 local terms energy: -88.127637 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -305.913568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.913568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.913568 (E_RNA) where: Base-Base interactions energy: -207.058 where: short stacking energy: -81.083 Base-Backbone interact. energy: -0.039 local terms energy: -98.817117 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -291.849631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.849631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.849631 (E_RNA) where: Base-Base interactions energy: -195.163 where: short stacking energy: -84.176 Base-Backbone interact. energy: -0.001 local terms energy: -96.685622 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -276.670374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.670374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.670374 (E_RNA) where: Base-Base interactions energy: -200.081 where: short stacking energy: -76.580 Base-Backbone interact. energy: 0.789 local terms energy: -77.378462 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -277.441694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.441694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.441694 (E_RNA) where: Base-Base interactions energy: -190.443 where: short stacking energy: -78.670 Base-Backbone interact. energy: -0.591 local terms energy: -86.407543 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -22.304 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: 243 Temperature: 1.200000 Total energy: -273.170263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.170263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.170263 (E_RNA) where: Base-Base interactions energy: -189.761 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.122 local terms energy: -83.287067 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -101.704317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.704317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.704317 (E_RNA) where: Base-Base interactions energy: -42.197 where: short stacking energy: -28.261 Base-Backbone interact. energy: -1.613 local terms energy: -57.894163 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -9.113 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -100.851622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.851622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.851622 (E_RNA) where: Base-Base interactions energy: -42.229 where: short stacking energy: -42.229 Base-Backbone interact. energy: 1.379 local terms energy: -60.001112 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -8.558 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -90.781416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.781416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.781416 (E_RNA) where: Base-Base interactions energy: -41.015 where: short stacking energy: -32.551 Base-Backbone interact. energy: 0.858 local terms energy: -50.624487 where: bonds (distance) C4'-P energy: -8.626 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: 2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -312.575972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.575972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.575972 (E_RNA) where: Base-Base interactions energy: -207.972 where: short stacking energy: -88.606 Base-Backbone interact. energy: -0.000 local terms energy: -104.604053 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -304.876637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.876637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.876637 (E_RNA) where: Base-Base interactions energy: -207.566 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.257 local terms energy: -97.053025 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -297.340054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.340054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.340054 (E_RNA) where: Base-Base interactions energy: -203.075 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.004 local terms energy: -94.260314 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -297.365712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.365712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.365712 (E_RNA) where: Base-Base interactions energy: -204.492 where: short stacking energy: -82.984 Base-Backbone interact. energy: 0.116 local terms energy: -92.990265 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -283.148025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.148025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.148025 (E_RNA) where: Base-Base interactions energy: -193.085 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.006 local terms energy: -90.057004 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -278.672501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.672501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.672501 (E_RNA) where: Base-Base interactions energy: -195.965 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.011 local terms energy: -82.696550 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -284.077826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.077826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.077826 (E_RNA) where: Base-Base interactions energy: -197.196 where: short stacking energy: -80.421 Base-Backbone interact. energy: 0.672 local terms energy: -87.554468 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -26.194 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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -118.066733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.066733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.066733 (E_RNA) where: Base-Base interactions energy: -55.308 where: short stacking energy: -47.983 Base-Backbone interact. energy: -0.095 local terms energy: -62.663800 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -91.209396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.209396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.209396 (E_RNA) where: Base-Base interactions energy: -33.207 where: short stacking energy: -33.207 Base-Backbone interact. energy: -0.170 local terms energy: -57.832196 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -112.273871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.273871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.273871 (E_RNA) where: Base-Base interactions energy: -47.996 where: short stacking energy: -23.667 Base-Backbone interact. energy: -0.116 local terms energy: -64.161720 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -303.252625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.252625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.252625 (E_RNA) where: Base-Base interactions energy: -209.393 where: short stacking energy: -81.272 Base-Backbone interact. energy: -0.095 local terms energy: -93.764238 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -302.311876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.311876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.311876 (E_RNA) where: Base-Base interactions energy: -208.247 where: short stacking energy: -79.847 Base-Backbone interact. energy: -0.004 local terms energy: -94.060179 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -298.715458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.715458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.715458 (E_RNA) where: Base-Base interactions energy: -202.955 where: short stacking energy: -84.526 Base-Backbone interact. energy: -0.006 local terms energy: -95.754345 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -283.707301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.707301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.707301 (E_RNA) where: Base-Base interactions energy: -196.257 where: short stacking energy: -77.384 Base-Backbone interact. energy: 0.852 local terms energy: -88.301764 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -281.829315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.829315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.829315 (E_RNA) where: Base-Base interactions energy: -195.177 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.587 local terms energy: -86.065591 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -283.766096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.766096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.766096 (E_RNA) where: Base-Base interactions energy: -197.828 where: short stacking energy: -79.612 Base-Backbone interact. energy: -0.018 local terms energy: -85.920019 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -27.039 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -257.147093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.147093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.147093 (E_RNA) where: Base-Base interactions energy: -181.952 where: short stacking energy: -72.928 Base-Backbone interact. energy: -0.083 local terms energy: -75.112411 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -104.585410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.585410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.585410 (E_RNA) where: Base-Base interactions energy: -44.223 where: short stacking energy: -26.058 Base-Backbone interact. energy: -0.411 local terms energy: -59.951245 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -91.027567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.027567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.027567 (E_RNA) where: Base-Base interactions energy: -31.851 where: short stacking energy: -22.893 Base-Backbone interact. energy: -0.692 local terms energy: -58.485065 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -85.196329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.196329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.196329 (E_RNA) where: Base-Base interactions energy: -27.079 where: short stacking energy: -26.756 Base-Backbone interact. energy: 0.882 local terms energy: -58.999376 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -1.976 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -302.562133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.562133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.562133 (E_RNA) where: Base-Base interactions energy: -208.625 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.119 local terms energy: -93.818625 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -304.458471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.458471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.458471 (E_RNA) where: Base-Base interactions energy: -214.896 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.107 local terms energy: -89.454667 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.600 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -290.357335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.357335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.357335 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.016 local terms energy: -90.905519 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -280.835735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.835735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.835735 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.656 local terms energy: -76.988310 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -288.328528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.328528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.328528 (E_RNA) where: Base-Base interactions energy: -204.378 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.619 local terms energy: -83.331425 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -287.926080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.926080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.926080 (E_RNA) where: Base-Base interactions energy: -198.848 where: short stacking energy: -82.030 Base-Backbone interact. energy: -0.051 local terms energy: -89.026260 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -27.563 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -221.105860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.105860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.105860 (E_RNA) where: Base-Base interactions energy: -159.183 where: short stacking energy: -63.667 Base-Backbone interact. energy: -0.905 local terms energy: -61.017357 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -112.706878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.706878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.706878 (E_RNA) where: Base-Base interactions energy: -43.399 where: short stacking energy: -40.733 Base-Backbone interact. energy: -0.095 local terms energy: -69.213211 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -105.159469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.159469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.159469 (E_RNA) where: Base-Base interactions energy: -37.612 where: short stacking energy: -30.854 Base-Backbone interact. energy: 0.388 local terms energy: -67.936332 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -4.884 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -120.240885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.240885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.240885 (E_RNA) where: Base-Base interactions energy: -56.658 where: short stacking energy: -31.520 Base-Backbone interact. energy: -0.395 local terms energy: -63.187916 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -302.679718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.679718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.679718 (E_RNA) where: Base-Base interactions energy: -213.149 where: short stacking energy: -86.672 Base-Backbone interact. energy: -0.001 local terms energy: -89.529369 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -304.109132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.109132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.109132 (E_RNA) where: Base-Base interactions energy: -213.237 where: short stacking energy: -87.991 Base-Backbone interact. energy: 0.099 local terms energy: -90.971719 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -300.301991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.301991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.301991 (E_RNA) where: Base-Base interactions energy: -215.670 where: short stacking energy: -87.690 Base-Backbone interact. energy: -0.005 local terms energy: -84.626594 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -293.449665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.449665 (E_RNA) where: Base-Base interactions energy: -198.896 where: short stacking energy: -75.536 Base-Backbone interact. energy: -0.001 local terms energy: -94.552449 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -281.188751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.188751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.188751 (E_RNA) where: Base-Base interactions energy: -199.224 where: short stacking energy: -81.111 Base-Backbone interact. energy: 0.212 local terms energy: -82.175802 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -215.728241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.728241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.728241 (E_RNA) where: Base-Base interactions energy: -146.568 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.092 local terms energy: -69.069044 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -272.968686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.968686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.968686 (E_RNA) where: Base-Base interactions energy: -185.137 where: short stacking energy: -74.783 Base-Backbone interact. energy: -0.099 local terms energy: -87.732914 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -99.511745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.511745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.511745 (E_RNA) where: Base-Base interactions energy: -45.077 where: short stacking energy: -33.954 Base-Backbone interact. energy: -0.214 local terms energy: -54.220753 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -3.694 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -94.821876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.821876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.821876 (E_RNA) where: Base-Base interactions energy: -40.255 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.322 local terms energy: -54.244553 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -103.494379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.494379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.494379 (E_RNA) where: Base-Base interactions energy: -42.417 where: short stacking energy: -39.126 Base-Backbone interact. energy: -0.210 local terms energy: -60.868054 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -4.666 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -312.865790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.865790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.865790 (E_RNA) where: Base-Base interactions energy: -216.028 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.002 local terms energy: -96.835550 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -26.227 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: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -304.802867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.802867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.802867 (E_RNA) where: Base-Base interactions energy: -208.216 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.012 local terms energy: -96.574952 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -25.753 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -300.139141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.139141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.139141 (E_RNA) where: Base-Base interactions energy: -217.084 where: short stacking energy: -88.503 Base-Backbone interact. energy: -0.078 local terms energy: -82.977487 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -26.077 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: 248 Temperature: 1.050000 Total energy: -295.040610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.040610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.040610 (E_RNA) where: Base-Base interactions energy: -198.706 where: short stacking energy: -88.435 Base-Backbone interact. energy: -0.010 local terms energy: -96.324081 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -25.866 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: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -290.356154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.356154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.356154 (E_RNA) where: Base-Base interactions energy: -205.713 where: short stacking energy: -83.713 Base-Backbone interact. energy: -0.011 local terms energy: -84.631707 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -214.665930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.665930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.665930 (E_RNA) where: Base-Base interactions energy: -140.761 where: short stacking energy: -59.115 Base-Backbone interact. energy: -0.076 local terms energy: -73.828803 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -284.431066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.431066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.431066 (E_RNA) where: Base-Base interactions energy: -193.013 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.023 local terms energy: -91.394337 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -107.108656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.108656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.108656 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -28.678 Base-Backbone interact. energy: 1.575 local terms energy: -67.376522 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -6.610 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: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -95.942630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.942630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.942630 (E_RNA) where: Base-Base interactions energy: -40.419 where: short stacking energy: -40.419 Base-Backbone interact. energy: -0.002 local terms energy: -55.521045 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -9.142 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -85.182572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.182572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.182572 (E_RNA) where: Base-Base interactions energy: -31.612 where: short stacking energy: -21.915 Base-Backbone interact. energy: -0.405 local terms energy: -53.165614 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -302.522808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.522808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.522808 (E_RNA) where: Base-Base interactions energy: -203.819 where: short stacking energy: -82.835 Base-Backbone interact. energy: 0.901 local terms energy: -99.604790 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -301.497568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.497568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.497568 (E_RNA) where: Base-Base interactions energy: -202.643 where: short stacking energy: -83.394 Base-Backbone interact. energy: -0.169 local terms energy: -98.685010 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -292.778323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.778323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.778323 (E_RNA) where: Base-Base interactions energy: -208.246 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.017 local terms energy: -84.516040 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -290.435991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.435991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.435991 (E_RNA) where: Base-Base interactions energy: -204.076 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.002 local terms energy: -86.358520 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -289.578411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.578411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.578411 (E_RNA) where: Base-Base interactions energy: -196.664 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.293 local terms energy: -92.621276 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -273.408977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.408977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.408977 (E_RNA) where: Base-Base interactions energy: -191.393 where: short stacking energy: -70.480 Base-Backbone interact. energy: -0.149 local terms energy: -81.866772 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -21.183 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: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -215.993719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.993719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.993719 (E_RNA) where: Base-Base interactions energy: -135.358 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.117 local terms energy: -80.518848 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -102.654193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.654193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.654193 (E_RNA) where: Base-Base interactions energy: -43.322 where: short stacking energy: -34.212 Base-Backbone interact. energy: -0.416 local terms energy: -58.915720 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -100.311846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.311846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.311846 (E_RNA) where: Base-Base interactions energy: -46.231 where: short stacking energy: -29.488 Base-Backbone interact. energy: -0.232 local terms energy: -53.849641 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -2.372 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: 249 Temperature: 1.350000 Total energy: -86.637456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.637456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.637456 (E_RNA) where: Base-Base interactions energy: -27.404 where: short stacking energy: -20.525 Base-Backbone interact. energy: -0.298 local terms energy: -58.935645 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -305.040308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.040308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.040308 (E_RNA) where: Base-Base interactions energy: -208.046 where: short stacking energy: -86.391 Base-Backbone interact. energy: -0.002 local terms energy: -96.992604 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -25.585 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -305.711199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.711199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.711199 (E_RNA) where: Base-Base interactions energy: -211.850 where: short stacking energy: -87.998 Base-Backbone interact. energy: -0.073 local terms energy: -93.787711 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -295.219641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.219641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.219641 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.301 local terms energy: -92.504148 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -28.501 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: 250 Temperature: 1.050000 Total energy: -293.207349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.207349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.207349 (E_RNA) where: Base-Base interactions energy: -209.180 where: short stacking energy: -80.647 Base-Backbone interact. energy: -0.067 local terms energy: -83.960668 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -27.107 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: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -266.250638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.250638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.250638 (E_RNA) where: Base-Base interactions energy: -187.081 where: short stacking energy: -79.598 Base-Backbone interact. energy: -0.160 local terms energy: -79.010067 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -286.958004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.958004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.958004 (E_RNA) where: Base-Base interactions energy: -197.156 where: short stacking energy: -82.469 Base-Backbone interact. energy: -0.072 local terms energy: -89.729972 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -196.501253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.501253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.501253 (E_RNA) where: Base-Base interactions energy: -123.364 where: short stacking energy: -56.423 Base-Backbone interact. energy: -0.063 local terms energy: -73.074403 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -15.193 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -99.233200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.233200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.233200 (E_RNA) where: Base-Base interactions energy: -40.141 where: short stacking energy: -27.525 Base-Backbone interact. energy: -0.748 local terms energy: -58.344945 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: 2.008 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: 250 Temperature: 1.300000 Total energy: -100.108331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.108331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.108331 (E_RNA) where: Base-Base interactions energy: -44.067 where: short stacking energy: -35.070 Base-Backbone interact. energy: 1.242 local terms energy: -57.283407 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -94.299687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.299687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.299687 (E_RNA) where: Base-Base interactions energy: -36.343 where: short stacking energy: -36.343 Base-Backbone interact. energy: -0.138 local terms energy: -57.818477 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 0.177 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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -305.937293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.937293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.937293 (E_RNA) where: Base-Base interactions energy: -212.565 where: short stacking energy: -89.211 Base-Backbone interact. energy: -0.003 local terms energy: -93.369398 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -297.071320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.071320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.071320 (E_RNA) where: Base-Base interactions energy: -204.929 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.026 local terms energy: -92.115641 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -298.173310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.173310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.173310 (E_RNA) where: Base-Base interactions energy: -205.721 where: short stacking energy: -90.421 Base-Backbone interact. energy: -0.503 local terms energy: -91.949029 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -297.716161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.716161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.716161 (E_RNA) where: Base-Base interactions energy: -210.965 where: short stacking energy: -86.186 Base-Backbone interact. energy: -0.012 local terms energy: -86.739723 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -24.269 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -269.838021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.838021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.838021 (E_RNA) where: Base-Base interactions energy: -179.349 where: short stacking energy: -68.103 Base-Backbone interact. energy: -0.014 local terms energy: -90.475355 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -21.456 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -279.688614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.688614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.688614 (E_RNA) where: Base-Base interactions energy: -197.830 where: short stacking energy: -74.313 Base-Backbone interact. energy: 0.697 local terms energy: -82.555102 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -190.903049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.903049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.903049 (E_RNA) where: Base-Base interactions energy: -124.388 where: short stacking energy: -57.615 Base-Backbone interact. energy: -0.953 local terms energy: -65.562329 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -99.106300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.106300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.106300 (E_RNA) where: Base-Base interactions energy: -39.518 where: short stacking energy: -35.724 Base-Backbone interact. energy: -0.158 local terms energy: -59.431022 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -8.250 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -102.786776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.786776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.786776 (E_RNA) where: Base-Base interactions energy: -50.396 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.057 local terms energy: -52.333549 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -8.837 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -90.184331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.184331 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -17.553 Base-Backbone interact. energy: -0.343 local terms energy: -50.227368 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: 5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -310.327879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.327879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.327879 (E_RNA) where: Base-Base interactions energy: -213.191 where: short stacking energy: -86.908 Base-Backbone interact. energy: -0.013 local terms energy: -97.123695 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -300.821120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.821120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.821120 (E_RNA) where: Base-Base interactions energy: -211.619 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.107 local terms energy: -89.094844 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -310.606150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.606150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.606150 (E_RNA) where: Base-Base interactions energy: -214.805 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.006 local terms energy: -95.794867 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -290.293299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.293299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.293299 (E_RNA) where: Base-Base interactions energy: -206.760 where: short stacking energy: -84.211 Base-Backbone interact. energy: -0.034 local terms energy: -83.498499 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -281.695558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.695558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.695558 (E_RNA) where: Base-Base interactions energy: -199.942 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.009 local terms energy: -81.744344 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -280.069987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.069987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.069987 (E_RNA) where: Base-Base interactions energy: -194.570 where: short stacking energy: -85.012 Base-Backbone interact. energy: -0.020 local terms energy: -85.479597 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -208.307423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.307423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.307423 (E_RNA) where: Base-Base interactions energy: -135.862 where: short stacking energy: -62.867 Base-Backbone interact. energy: -0.141 local terms energy: -72.303734 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -11.877 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -96.734966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.734966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.734966 (E_RNA) where: Base-Base interactions energy: -31.255 where: short stacking energy: -30.741 Base-Backbone interact. energy: -0.649 local terms energy: -64.830980 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -103.897954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.897954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.897954 (E_RNA) where: Base-Base interactions energy: -35.371 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.100 local terms energy: -68.426824 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -3.938 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -87.243991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.243991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.243991 (E_RNA) where: Base-Base interactions energy: -26.709 where: short stacking energy: -26.448 Base-Backbone interact. energy: -0.326 local terms energy: -60.208987 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -2.460 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: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -312.148849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.148849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.148849 (E_RNA) where: Base-Base interactions energy: -214.741 where: short stacking energy: -92.886 Base-Backbone interact. energy: -0.569 local terms energy: -96.838534 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -298.083004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.083004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.083004 (E_RNA) where: Base-Base interactions energy: -203.741 where: short stacking energy: -88.439 Base-Backbone interact. energy: -0.201 local terms energy: -94.140451 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -297.830722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.830722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.830722 (E_RNA) where: Base-Base interactions energy: -209.407 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.001 local terms energy: -88.422673 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -291.214208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.214208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.214208 (E_RNA) where: Base-Base interactions energy: -201.296 where: short stacking energy: -88.246 Base-Backbone interact. energy: -0.030 local terms energy: -89.887947 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -290.772857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.772857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.772857 (E_RNA) where: Base-Base interactions energy: -196.581 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.077 local terms energy: -94.114805 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -26.982 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -277.839466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.839466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.839466 (E_RNA) where: Base-Base interactions energy: -183.032 where: short stacking energy: -78.761 Base-Backbone interact. energy: 0.534 local terms energy: -95.341202 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.443 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -202.292211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.292211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.292211 (E_RNA) where: Base-Base interactions energy: -134.420 where: short stacking energy: -48.759 Base-Backbone interact. energy: 1.455 local terms energy: -69.327025 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -8.420 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -92.374547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.374547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.374547 (E_RNA) where: Base-Base interactions energy: -44.789 where: short stacking energy: -26.714 Base-Backbone interact. energy: 0.072 local terms energy: -47.657226 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -4.216 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: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -100.552244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.552244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.552244 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.109 local terms energy: -60.668931 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -4.266 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -89.619223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.619223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.619223 (E_RNA) where: Base-Base interactions energy: -46.119 where: short stacking energy: -27.810 Base-Backbone interact. energy: -0.378 local terms energy: -43.122302 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -304.472551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.472551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.472551 (E_RNA) where: Base-Base interactions energy: -212.799 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.035 local terms energy: -91.638276 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -301.925072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.925072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.925072 (E_RNA) where: Base-Base interactions energy: -208.529 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.102 local terms energy: -93.294314 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -26.397 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: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -300.575635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.575635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.575635 (E_RNA) where: Base-Base interactions energy: -214.635 where: short stacking energy: -82.207 Base-Backbone interact. energy: -0.132 local terms energy: -85.808678 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -290.700489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.700489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.700489 (E_RNA) where: Base-Base interactions energy: -206.659 where: short stacking energy: -86.323 Base-Backbone interact. energy: -0.054 local terms energy: -83.987412 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -274.680870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.680870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.680870 (E_RNA) where: Base-Base interactions energy: -198.029 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.007 local terms energy: -76.644867 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -272.471652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.471652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.471652 (E_RNA) where: Base-Base interactions energy: -182.457 where: short stacking energy: -78.101 Base-Backbone interact. energy: -0.002 local terms energy: -90.012574 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -26.272 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: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -187.880842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.880842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.880842 (E_RNA) where: Base-Base interactions energy: -120.841 where: short stacking energy: -50.069 Base-Backbone interact. energy: 0.927 local terms energy: -67.966616 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -113.897754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.897754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.897754 (E_RNA) where: Base-Base interactions energy: -54.418 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.329 local terms energy: -59.150486 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -2.570 tors. eta vs tors. theta energy: -2.573 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -109.964800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.964800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.964800 (E_RNA) where: Base-Base interactions energy: -46.692 where: short stacking energy: -39.178 Base-Backbone interact. energy: -0.762 local terms energy: -62.510989 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -86.669004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.669004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.669004 (E_RNA) where: Base-Base interactions energy: -35.738 where: short stacking energy: -27.442 Base-Backbone interact. energy: -0.423 local terms energy: -50.508013 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: 0.429 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -306.027437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.027437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.027437 (E_RNA) where: Base-Base interactions energy: -207.115 where: short stacking energy: -85.402 Base-Backbone interact. energy: -0.509 local terms energy: -98.403632 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -302.904018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.904018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.904018 (E_RNA) where: Base-Base interactions energy: -211.202 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.009 local terms energy: -91.693065 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -301.554240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.554240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554240 (E_RNA) where: Base-Base interactions energy: -205.528 where: short stacking energy: -84.074 Base-Backbone interact. energy: -0.860 local terms energy: -95.166267 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -296.439358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.439358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.439358 (E_RNA) where: Base-Base interactions energy: -202.163 where: short stacking energy: -78.916 Base-Backbone interact. energy: -0.343 local terms energy: -93.933364 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -26.578 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: 255 Temperature: 1.100000 Total energy: -289.777287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.777287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.777287 (E_RNA) where: Base-Base interactions energy: -189.947 where: short stacking energy: -81.222 Base-Backbone interact. energy: -0.003 local terms energy: -99.827262 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -198.398969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.398969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.398969 (E_RNA) where: Base-Base interactions energy: -124.547 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.137 local terms energy: -73.715545 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -278.811409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.811409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.811409 (E_RNA) where: Base-Base interactions energy: -195.419 where: short stacking energy: -83.895 Base-Backbone interact. energy: 0.117 local terms energy: -83.509506 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -113.387251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.387251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.387251 (E_RNA) where: Base-Base interactions energy: -59.087 where: short stacking energy: -46.244 Base-Backbone interact. energy: -0.430 local terms energy: -53.870535 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -10.252 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -91.903006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.903006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.903006 (E_RNA) where: Base-Base interactions energy: -28.066 where: short stacking energy: -28.066 Base-Backbone interact. energy: -0.130 local terms energy: -63.707318 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -145.683114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.683114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.683114 (E_RNA) where: Base-Base interactions energy: -79.522 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.250 local terms energy: -65.911014 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -13.881 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: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -310.915537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.915537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.915537 (E_RNA) where: Base-Base interactions energy: -211.380 where: short stacking energy: -86.615 Base-Backbone interact. energy: -0.006 local terms energy: -99.529279 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -303.061443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.061443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.061443 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -79.351 Base-Backbone interact. energy: -0.733 local terms energy: -92.749752 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -300.441985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.441985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.441985 (E_RNA) where: Base-Base interactions energy: -203.835 where: short stacking energy: -84.526 Base-Backbone interact. energy: -0.139 local terms energy: -96.468220 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -295.006981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.006981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.006981 (E_RNA) where: Base-Base interactions energy: -204.488 where: short stacking energy: -88.355 Base-Backbone interact. energy: -0.002 local terms energy: -90.517433 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -9.428 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -29.277 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: 256 Temperature: 1.100000 Total energy: -286.734592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.734592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.734592 (E_RNA) where: Base-Base interactions energy: -194.760 where: short stacking energy: -81.375 Base-Backbone interact. energy: -0.108 local terms energy: -91.866592 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -13.498 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: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -252.700511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.700511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.700511 (E_RNA) where: Base-Base interactions energy: -162.756 where: short stacking energy: -65.258 Base-Backbone interact. energy: 0.616 local terms energy: -90.559963 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -268.876116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.876116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.876116 (E_RNA) where: Base-Base interactions energy: -184.697 where: short stacking energy: -78.358 Base-Backbone interact. energy: -0.011 local terms energy: -84.168112 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -118.967110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.967110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.967110 (E_RNA) where: Base-Base interactions energy: -62.708 where: short stacking energy: -36.560 Base-Backbone interact. energy: -0.176 local terms energy: -56.083211 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -116.049004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.049004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.049004 (E_RNA) where: Base-Base interactions energy: -57.692 where: short stacking energy: -47.502 Base-Backbone interact. energy: -0.086 local terms energy: -58.270608 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: 0.287 tors. eta vs tors. theta energy: -5.424 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: 256 Temperature: 1.350000 Total energy: -92.999522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.999522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.999522 (E_RNA) where: Base-Base interactions energy: -42.061 where: short stacking energy: -35.743 Base-Backbone interact. energy: 0.109 local terms energy: -51.047031 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -7.726 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -308.287415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.287415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.287415 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -85.974 Base-Backbone interact. energy: -0.486 local terms energy: -96.348238 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -13.952 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -302.484932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.484932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.484932 (E_RNA) where: Base-Base interactions energy: -216.947 where: short stacking energy: -90.412 Base-Backbone interact. energy: -0.343 local terms energy: -85.194726 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -288.910422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.910422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.910422 (E_RNA) where: Base-Base interactions energy: -205.449 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.175 local terms energy: -83.286412 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -292.157145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.157145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.157145 (E_RNA) where: Base-Base interactions energy: -205.992 where: short stacking energy: -81.652 Base-Backbone interact. energy: -0.255 local terms energy: -85.909817 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -278.415528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.415528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.415528 (E_RNA) where: Base-Base interactions energy: -193.462 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.019 local terms energy: -84.934864 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -282.773784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.773784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.773784 (E_RNA) where: Base-Base interactions energy: -193.367 where: short stacking energy: -83.305 Base-Backbone interact. energy: -0.335 local terms energy: -89.070946 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -28.726 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: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -276.902249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.902249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.902249 (E_RNA) where: Base-Base interactions energy: -194.449 where: short stacking energy: -81.830 Base-Backbone interact. energy: 0.029 local terms energy: -82.482162 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -101.187154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.187154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.187154 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.417 local terms energy: -59.892355 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -97.304423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.304423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.304423 (E_RNA) where: Base-Base interactions energy: -46.167 where: short stacking energy: -26.791 Base-Backbone interact. energy: -0.160 local terms energy: -50.977537 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -92.673917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.673917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.673917 (E_RNA) where: Base-Base interactions energy: -30.049 where: short stacking energy: -30.049 Base-Backbone interact. energy: -0.003 local terms energy: -62.621295 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -8.170 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -309.633401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.633401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.633401 (E_RNA) where: Base-Base interactions energy: -213.021 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.007 local terms energy: -96.605580 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -28.232 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -298.951888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.951888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.951888 (E_RNA) where: Base-Base interactions energy: -209.853 where: short stacking energy: -89.662 Base-Backbone interact. energy: 2.522 local terms energy: -91.621374 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -298.019145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.019145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.019145 (E_RNA) where: Base-Base interactions energy: -206.870 where: short stacking energy: -83.538 Base-Backbone interact. energy: -0.353 local terms energy: -90.795654 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -289.780355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.780355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.780355 (E_RNA) where: Base-Base interactions energy: -198.548 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.109 local terms energy: -91.122808 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -283.917785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.917785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.917785 (E_RNA) where: Base-Base interactions energy: -193.166 where: short stacking energy: -75.292 Base-Backbone interact. energy: -0.021 local terms energy: -90.730428 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -26.254 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: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -280.340082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.340082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.340082 (E_RNA) where: Base-Base interactions energy: -197.818 where: short stacking energy: -78.241 Base-Backbone interact. energy: 1.658 local terms energy: -84.180502 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -267.095801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.095801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.095801 (E_RNA) where: Base-Base interactions energy: -178.364 where: short stacking energy: -73.972 Base-Backbone interact. energy: -0.002 local terms energy: -88.729692 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -98.117656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.117656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.117656 (E_RNA) where: Base-Base interactions energy: -32.856 where: short stacking energy: -32.856 Base-Backbone interact. energy: 0.108 local terms energy: -65.370320 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -112.008495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.008495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.008495 (E_RNA) where: Base-Base interactions energy: -60.712 where: short stacking energy: -33.198 Base-Backbone interact. energy: 0.770 local terms energy: -52.066285 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -93.071670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.071670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.071670 (E_RNA) where: Base-Base interactions energy: -41.226 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.155 local terms energy: -51.691326 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -304.751086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.751086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.751086 (E_RNA) where: Base-Base interactions energy: -209.327 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.003 local terms energy: -95.420994 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.506 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -298.161780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.161780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.161780 (E_RNA) where: Base-Base interactions energy: -208.843 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.082 local terms energy: -89.237258 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -285.453001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.453001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.453001 (E_RNA) where: Base-Base interactions energy: -200.904 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.092 local terms energy: -84.456835 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -286.863697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.863697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.863697 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -81.313 Base-Backbone interact. energy: -0.001 local terms energy: -93.255092 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -291.911117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.911117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.911117 (E_RNA) where: Base-Base interactions energy: -201.283 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.030 local terms energy: -90.598994 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -277.722561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.722561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.722561 (E_RNA) where: Base-Base interactions energy: -187.281 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.224 local terms energy: -90.217253 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -7.491 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -282.733968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.733968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.733968 (E_RNA) where: Base-Base interactions energy: -200.144 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.008 local terms energy: -82.582592 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -108.268781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.268781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.268781 (E_RNA) where: Base-Base interactions energy: -46.294 where: short stacking energy: -33.106 Base-Backbone interact. energy: 1.519 local terms energy: -63.493188 where: bonds (distance) C4'-P energy: -6.345 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -102.865392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.865392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.865392 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -41.806 Base-Backbone interact. energy: -0.325 local terms energy: -58.361208 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -86.873855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.873855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.873855 (E_RNA) where: Base-Base interactions energy: -28.797 where: short stacking energy: -25.805 Base-Backbone interact. energy: -0.422 local terms energy: -57.654147 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.338 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -303.916748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.916748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.916748 (E_RNA) where: Base-Base interactions energy: -207.071 where: short stacking energy: -89.265 Base-Backbone interact. energy: -0.098 local terms energy: -96.748355 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -296.218117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.218117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.218117 (E_RNA) where: Base-Base interactions energy: -202.825 where: short stacking energy: -87.532 Base-Backbone interact. energy: 0.298 local terms energy: -93.691683 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -297.258199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.258199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.258199 (E_RNA) where: Base-Base interactions energy: -201.843 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.489 local terms energy: -94.926402 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -281.058414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.058414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.058414 (E_RNA) where: Base-Base interactions energy: -193.687 where: short stacking energy: -79.996 Base-Backbone interact. energy: 0.009 local terms energy: -87.380342 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -26.133 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: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -285.045696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.045696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.045696 (E_RNA) where: Base-Base interactions energy: -193.320 where: short stacking energy: -77.785 Base-Backbone interact. energy: 0.296 local terms energy: -92.021679 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -23.618 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -282.685223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.685223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.685223 (E_RNA) where: Base-Base interactions energy: -195.150 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.057 local terms energy: -87.478076 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -27.616 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -227.574088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.574088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.574088 (E_RNA) where: Base-Base interactions energy: -146.876 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.080 local terms energy: -80.618161 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -106.634447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.634447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.634447 (E_RNA) where: Base-Base interactions energy: -47.280 where: short stacking energy: -30.081 Base-Backbone interact. energy: -0.157 local terms energy: -59.197340 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -4.719 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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -96.870690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.870690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.870690 (E_RNA) where: Base-Base interactions energy: -33.168 where: short stacking energy: -32.926 Base-Backbone interact. energy: -0.249 local terms energy: -63.453546 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -4.602 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: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -97.899984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.899984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.899984 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -37.810 Base-Backbone interact. energy: 2.685 local terms energy: -53.771767 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -308.582601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.582601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.582601 (E_RNA) where: Base-Base interactions energy: -211.194 where: short stacking energy: -88.803 Base-Backbone interact. energy: -0.032 local terms energy: -97.356479 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -304.648028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.648028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.648028 (E_RNA) where: Base-Base interactions energy: -210.294 where: short stacking energy: -88.471 Base-Backbone interact. energy: -0.060 local terms energy: -94.293307 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -294.227686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.227686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.227686 (E_RNA) where: Base-Base interactions energy: -209.853 where: short stacking energy: -80.815 Base-Backbone interact. energy: -0.126 local terms energy: -84.248956 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -289.388031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.388031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.388031 (E_RNA) where: Base-Base interactions energy: -197.229 where: short stacking energy: -83.167 Base-Backbone interact. energy: 0.395 local terms energy: -92.553562 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -279.993517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.993517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.993517 (E_RNA) where: Base-Base interactions energy: -191.729 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.002 local terms energy: -88.262017 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -279.203290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.203290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.203290 (E_RNA) where: Base-Base interactions energy: -193.543 where: short stacking energy: -85.601 Base-Backbone interact. energy: -0.028 local terms energy: -85.632595 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -209.912694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.912694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.912694 (E_RNA) where: Base-Base interactions energy: -134.162 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.142 local terms energy: -75.609091 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -15.951 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -120.075192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.075192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.075192 (E_RNA) where: Base-Base interactions energy: -65.533 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.168 local terms energy: -54.373899 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -8.427 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -1.574 tors. eta vs tors. theta energy: -9.589 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -124.134991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.134991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.134991 (E_RNA) where: Base-Base interactions energy: -66.749 where: short stacking energy: -39.007 Base-Backbone interact. energy: -1.016 local terms energy: -56.370260 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -4.054 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: 261 Temperature: 1.350000 Total energy: -90.156454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.156454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.156454 (E_RNA) where: Base-Base interactions energy: -34.225 where: short stacking energy: -14.261 Base-Backbone interact. energy: -0.139 local terms energy: -55.791680 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -9.260 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: 3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -311.261873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.261873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.261873 (E_RNA) where: Base-Base interactions energy: -219.669 where: short stacking energy: -86.453 Base-Backbone interact. energy: -0.253 local terms energy: -91.339421 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -25.705 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: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -310.278796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.278796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.278796 (E_RNA) where: Base-Base interactions energy: -220.892 where: short stacking energy: -91.122 Base-Backbone interact. energy: -0.051 local terms energy: -89.336356 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -295.454266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.454266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.454266 (E_RNA) where: Base-Base interactions energy: -196.432 where: short stacking energy: -81.738 Base-Backbone interact. energy: -0.282 local terms energy: -98.740964 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -291.321177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.321177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.321177 (E_RNA) where: Base-Base interactions energy: -200.448 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.386 local terms energy: -90.487021 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -296.266356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.266356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.266356 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -89.085 Base-Backbone interact. energy: 0.012 local terms energy: -95.284571 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -25.553 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -272.657381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.657381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.657381 (E_RNA) where: Base-Base interactions energy: -189.276 where: short stacking energy: -86.456 Base-Backbone interact. energy: -0.004 local terms energy: -83.377492 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -25.981 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -189.080436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.080436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.080436 (E_RNA) where: Base-Base interactions energy: -114.180 where: short stacking energy: -48.496 Base-Backbone interact. energy: -0.122 local terms energy: -74.778610 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -11.804 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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -137.473212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.473212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.473212 (E_RNA) where: Base-Base interactions energy: -74.552 where: short stacking energy: -32.289 Base-Backbone interact. energy: -0.185 local terms energy: -62.735482 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -8.793 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -129.661604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.661604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.661604 (E_RNA) where: Base-Base interactions energy: -68.195 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.375 local terms energy: -61.092098 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -94.638328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.638328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.638328 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -22.321 Base-Backbone interact. energy: -0.451 local terms energy: -58.443327 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -304.482661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.482661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.482661 (E_RNA) where: Base-Base interactions energy: -211.723 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.307 local terms energy: -92.452291 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -308.764432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.764432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.764432 (E_RNA) where: Base-Base interactions energy: -214.671 where: short stacking energy: -85.988 Base-Backbone interact. energy: 0.017 local terms energy: -94.110418 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -28.214 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -294.830684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.830684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.830684 (E_RNA) where: Base-Base interactions energy: -204.759 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.046 local terms energy: -90.025634 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -291.263873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.263873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.263873 (E_RNA) where: Base-Base interactions energy: -206.217 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.702 local terms energy: -84.344281 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -274.342088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.342088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.342088 (E_RNA) where: Base-Base interactions energy: -188.892 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.705 local terms energy: -84.744813 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -271.594075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.594075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594075 (E_RNA) where: Base-Base interactions energy: -187.474 where: short stacking energy: -78.567 Base-Backbone interact. energy: -0.036 local terms energy: -84.083562 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -212.040371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.040371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.040371 (E_RNA) where: Base-Base interactions energy: -134.926 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.021 local terms energy: -77.092593 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -98.902196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.902196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.902196 (E_RNA) where: Base-Base interactions energy: -42.585 where: short stacking energy: -27.173 Base-Backbone interact. energy: -0.776 local terms energy: -55.541290 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -94.772836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.772836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.772836 (E_RNA) where: Base-Base interactions energy: -37.010 where: short stacking energy: -23.436 Base-Backbone interact. energy: -0.218 local terms energy: -57.544927 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -99.096480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.096480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.096480 (E_RNA) where: Base-Base interactions energy: -40.228 where: short stacking energy: -22.302 Base-Backbone interact. energy: -0.326 local terms energy: -58.543194 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -8.536 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -304.591952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.591952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.591952 (E_RNA) where: Base-Base interactions energy: -206.074 where: short stacking energy: -86.987 Base-Backbone interact. energy: -0.099 local terms energy: -98.419039 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -299.738821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.738821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.738821 (E_RNA) where: Base-Base interactions energy: -204.219 where: short stacking energy: -84.448 Base-Backbone interact. energy: -0.276 local terms energy: -95.244534 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -28.335 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -293.425307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.425307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.425307 (E_RNA) where: Base-Base interactions energy: -200.871 where: short stacking energy: -84.529 Base-Backbone interact. energy: -0.016 local terms energy: -92.538114 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -296.519119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.519119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.519119 (E_RNA) where: Base-Base interactions energy: -200.531 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.586 local terms energy: -95.401385 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -24.558 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -288.186807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.186807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.186807 (E_RNA) where: Base-Base interactions energy: -206.906 where: short stacking energy: -90.504 Base-Backbone interact. energy: -0.002 local terms energy: -81.278540 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -276.248266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.248266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.248266 (E_RNA) where: Base-Base interactions energy: -190.380 where: short stacking energy: -79.150 Base-Backbone interact. energy: -0.037 local terms energy: -85.831144 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -217.099586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.099586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.099586 (E_RNA) where: Base-Base interactions energy: -149.192 where: short stacking energy: -63.947 Base-Backbone interact. energy: -0.485 local terms energy: -67.423256 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -13.804 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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -156.807353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.807353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.807353 (E_RNA) where: Base-Base interactions energy: -98.464 where: short stacking energy: -47.936 Base-Backbone interact. energy: -0.660 local terms energy: -57.683026 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -9.184 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: 264 Temperature: 1.300000 Total energy: -97.124825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.124825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.124825 (E_RNA) where: Base-Base interactions energy: -40.010 where: short stacking energy: -38.705 Base-Backbone interact. energy: -0.777 local terms energy: -56.338242 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -3.733 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -99.156541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.156541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.156541 (E_RNA) where: Base-Base interactions energy: -39.118 where: short stacking energy: -38.671 Base-Backbone interact. energy: -0.005 local terms energy: -60.032812 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -299.335471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.335471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.335471 (E_RNA) where: Base-Base interactions energy: -205.118 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.003 local terms energy: -94.214032 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -9.703 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: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -303.509147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.509147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.509147 (E_RNA) where: Base-Base interactions energy: -209.265 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.002 local terms energy: -94.242314 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -303.822378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.822378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.822378 (E_RNA) where: Base-Base interactions energy: -212.302 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.361 local terms energy: -91.159240 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -284.955777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.955777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.955777 (E_RNA) where: Base-Base interactions energy: -199.211 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.463 local terms energy: -85.282355 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -23.080 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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -282.039403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.039403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.039403 (E_RNA) where: Base-Base interactions energy: -193.085 where: short stacking energy: -76.375 Base-Backbone interact. energy: 1.464 local terms energy: -90.418159 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -281.340243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.340243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.340243 (E_RNA) where: Base-Base interactions energy: -194.767 where: short stacking energy: -75.935 Base-Backbone interact. energy: -0.097 local terms energy: -86.476094 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -218.999966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.999966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.999966 (E_RNA) where: Base-Base interactions energy: -142.183 where: short stacking energy: -55.798 Base-Backbone interact. energy: -0.034 local terms energy: -76.782499 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -18.116 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -180.129947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.129947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.129947 (E_RNA) where: Base-Base interactions energy: -111.604 where: short stacking energy: -55.546 Base-Backbone interact. energy: -0.160 local terms energy: -68.366260 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -96.383083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.383083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.383083 (E_RNA) where: Base-Base interactions energy: -37.657 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.111 local terms energy: -58.614775 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: 2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -80.911257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.911257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.911257 (E_RNA) where: Base-Base interactions energy: -20.097 where: short stacking energy: -20.297 Base-Backbone interact. energy: 1.394 local terms energy: -62.207868 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -312.020260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.020260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.020260 (E_RNA) where: Base-Base interactions energy: -220.852 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.001 local terms energy: -91.166762 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -301.935753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.935753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.935753 (E_RNA) where: Base-Base interactions energy: -201.873 where: short stacking energy: -87.620 Base-Backbone interact. energy: -0.004 local terms energy: -100.058154 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -26.666 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: 266 Temperature: 1.000000 Total energy: -295.061043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.061043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.061043 (E_RNA) where: Base-Base interactions energy: -197.954 where: short stacking energy: -86.784 Base-Backbone interact. energy: 0.392 local terms energy: -97.499161 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -27.019 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -290.155931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.155931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.155931 (E_RNA) where: Base-Base interactions energy: -198.344 where: short stacking energy: -79.203 Base-Backbone interact. energy: -0.041 local terms energy: -91.771725 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -285.200104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.200104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.200104 (E_RNA) where: Base-Base interactions energy: -199.572 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.065 local terms energy: -85.562700 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -25.736 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -266.795390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.795390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.795390 (E_RNA) where: Base-Base interactions energy: -177.279 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.002 local terms energy: -89.514795 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -243.605460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.605460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.605460 (E_RNA) where: Base-Base interactions energy: -169.239 where: short stacking energy: -56.634 Base-Backbone interact. energy: -0.803 local terms energy: -73.563409 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -14.279 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -162.231657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.231657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.231657 (E_RNA) where: Base-Base interactions energy: -97.054 where: short stacking energy: -53.223 Base-Backbone interact. energy: -0.099 local terms energy: -65.078308 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -102.605311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.605311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.605311 (E_RNA) where: Base-Base interactions energy: -40.032 where: short stacking energy: -30.493 Base-Backbone interact. energy: -0.039 local terms energy: -62.534602 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -4.819 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: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -89.872083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.872083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.872083 (E_RNA) where: Base-Base interactions energy: -38.076 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.343 local terms energy: -51.453192 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -305.202631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.202631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.202631 (E_RNA) where: Base-Base interactions energy: -217.186 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.011 local terms energy: -88.005970 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -305.276487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.276487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.276487 (E_RNA) where: Base-Base interactions energy: -208.445 where: short stacking energy: -84.722 Base-Backbone interact. energy: 0.445 local terms energy: -97.276236 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -305.614255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.614255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.614255 (E_RNA) where: Base-Base interactions energy: -214.068 where: short stacking energy: -87.096 Base-Backbone interact. energy: -0.001 local terms energy: -91.545577 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -28.758 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -290.728940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.728940 (E_RNA) where: Base-Base interactions energy: -193.888 where: short stacking energy: -81.571 Base-Backbone interact. energy: -0.366 local terms energy: -96.474810 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -288.218062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218062 (E_RNA) where: Base-Base interactions energy: -192.862 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.062 local terms energy: -95.293716 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -23.773 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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -288.907331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.907331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.907331 (E_RNA) where: Base-Base interactions energy: -193.488 where: short stacking energy: -89.563 Base-Backbone interact. energy: 0.592 local terms energy: -96.011232 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -279.116756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.116756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.116756 (E_RNA) where: Base-Base interactions energy: -185.732 where: short stacking energy: -79.174 Base-Backbone interact. energy: -0.006 local terms energy: -93.379577 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -26.811 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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -103.688155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.688155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.688155 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -22.752 Base-Backbone interact. energy: -0.851 local terms energy: -59.622396 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -150.351521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.351521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.351521 (E_RNA) where: Base-Base interactions energy: -83.857 where: short stacking energy: -37.733 Base-Backbone interact. energy: -0.217 local terms energy: -66.277534 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -5.987 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -98.297786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.297786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.297786 (E_RNA) where: Base-Base interactions energy: -40.546 where: short stacking energy: -40.958 Base-Backbone interact. energy: -0.301 local terms energy: -57.451361 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -308.244205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.244205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.244205 (E_RNA) where: Base-Base interactions energy: -210.830 where: short stacking energy: -79.293 Base-Backbone interact. energy: -0.056 local terms energy: -97.358146 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -22.932 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: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -301.585087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.585087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.585087 (E_RNA) where: Base-Base interactions energy: -202.676 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.003 local terms energy: -98.906528 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -29.207 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -301.519606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.519606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.519606 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.000 local terms energy: -96.147308 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -295.618304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.618304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.618304 (E_RNA) where: Base-Base interactions energy: -206.014 where: short stacking energy: -84.401 Base-Backbone interact. energy: -0.001 local terms energy: -89.603415 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -279.100197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.100197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.100197 (E_RNA) where: Base-Base interactions energy: -185.666 where: short stacking energy: -71.543 Base-Backbone interact. energy: -0.040 local terms energy: -93.394368 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -269.628251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.628251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.628251 (E_RNA) where: Base-Base interactions energy: -184.031 where: short stacking energy: -74.394 Base-Backbone interact. energy: -0.115 local terms energy: -85.482683 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -271.606939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.606939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.606939 (E_RNA) where: Base-Base interactions energy: -184.000 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.400 local terms energy: -87.207310 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -125.224605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.224605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.224605 (E_RNA) where: Base-Base interactions energy: -82.048 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.358 local terms energy: -42.817814 where: bonds (distance) C4'-P energy: -3.673 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -178.267011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.267011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.267011 (E_RNA) where: Base-Base interactions energy: -111.128 where: short stacking energy: -54.276 Base-Backbone interact. energy: -0.170 local terms energy: -66.968472 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -85.976732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.976732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.976732 (E_RNA) where: Base-Base interactions energy: -43.672 where: short stacking energy: -19.806 Base-Backbone interact. energy: -0.282 local terms energy: -42.023372 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -3.261 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -302.113355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.113355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.113355 (E_RNA) where: Base-Base interactions energy: -211.751 where: short stacking energy: -85.527 Base-Backbone interact. energy: -0.019 local terms energy: -90.342861 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -303.440870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.440870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.440870 (E_RNA) where: Base-Base interactions energy: -216.362 where: short stacking energy: -85.356 Base-Backbone interact. energy: -0.012 local terms energy: -87.066215 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.949 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -297.835819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.835819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.835819 (E_RNA) where: Base-Base interactions energy: -202.320 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.060 local terms energy: -95.455286 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -27.026 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: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -292.751975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.751975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.751975 (E_RNA) where: Base-Base interactions energy: -193.359 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.007 local terms energy: -99.385458 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -280.146565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.146565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.146565 (E_RNA) where: Base-Base interactions energy: -182.053 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.286 local terms energy: -97.807731 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -264.950630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.950630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.950630 (E_RNA) where: Base-Base interactions energy: -186.986 where: short stacking energy: -68.021 Base-Backbone interact. energy: -0.025 local terms energy: -77.939792 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -280.214036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.214036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.214036 (E_RNA) where: Base-Base interactions energy: -189.053 where: short stacking energy: -71.024 Base-Backbone interact. energy: -0.174 local terms energy: -90.987387 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -25.253 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -186.189499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.189499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.189499 (E_RNA) where: Base-Base interactions energy: -125.011 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.258 local terms energy: -60.919872 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -99.759578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.759578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.759578 (E_RNA) where: Base-Base interactions energy: -38.909 where: short stacking energy: -34.113 Base-Backbone interact. energy: -0.188 local terms energy: -60.662819 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -81.105121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.105121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.105121 (E_RNA) where: Base-Base interactions energy: -25.967 where: short stacking energy: -21.819 Base-Backbone interact. energy: -0.118 local terms energy: -55.020922 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -2.051 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: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -313.389107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.389107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.389107 (E_RNA) where: Base-Base interactions energy: -213.237 where: short stacking energy: -85.211 Base-Backbone interact. energy: -0.353 local terms energy: -99.799056 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -302.461127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.461127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.461127 (E_RNA) where: Base-Base interactions energy: -211.528 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.341 local terms energy: -90.592569 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -295.741933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.741933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.741933 (E_RNA) where: Base-Base interactions energy: -200.078 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.111 local terms energy: -95.552385 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -296.513250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.513250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.513250 (E_RNA) where: Base-Base interactions energy: -206.749 where: short stacking energy: -83.126 Base-Backbone interact. energy: -0.129 local terms energy: -89.635488 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -27.173 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: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -286.582797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.582797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.582797 (E_RNA) where: Base-Base interactions energy: -193.782 where: short stacking energy: -73.548 Base-Backbone interact. energy: 0.115 local terms energy: -92.916063 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -269.445893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.445893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.445893 (E_RNA) where: Base-Base interactions energy: -186.704 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.103 local terms energy: -82.638338 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -265.965803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.965803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.965803 (E_RNA) where: Base-Base interactions energy: -184.412 where: short stacking energy: -80.862 Base-Backbone interact. energy: -0.148 local terms energy: -81.405395 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -166.165626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.165626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.165626 (E_RNA) where: Base-Base interactions energy: -95.996 where: short stacking energy: -41.668 Base-Backbone interact. energy: 0.860 local terms energy: -71.030108 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -12.770 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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -112.787023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.787023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.787023 (E_RNA) where: Base-Base interactions energy: -58.268 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.219 local terms energy: -54.300552 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -1.562 tors. eta vs tors. theta energy: -2.219 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -92.293052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.293052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.293052 (E_RNA) where: Base-Base interactions energy: -32.370 where: short stacking energy: -22.562 Base-Backbone interact. energy: -0.144 local terms energy: -59.778996 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -5.474 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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -298.787289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.787289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.787289 (E_RNA) where: Base-Base interactions energy: -194.766 where: short stacking energy: -81.430 Base-Backbone interact. energy: -0.002 local terms energy: -104.019126 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -301.084473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.084473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.084473 (E_RNA) where: Base-Base interactions energy: -213.607 where: short stacking energy: -92.613 Base-Backbone interact. energy: -0.004 local terms energy: -87.473327 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -26.796 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: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -299.602299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.602299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.602299 (E_RNA) where: Base-Base interactions energy: -203.295 where: short stacking energy: -83.066 Base-Backbone interact. energy: -0.002 local terms energy: -96.305106 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -292.867796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.867796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.867796 (E_RNA) where: Base-Base interactions energy: -199.446 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.005 local terms energy: -93.416289 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -285.948372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.948372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.948372 (E_RNA) where: Base-Base interactions energy: -194.803 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.124 local terms energy: -91.021514 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -275.601719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.601719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.601719 (E_RNA) where: Base-Base interactions energy: -186.641 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.019 local terms energy: -88.941873 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -24.915 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: 271 Temperature: 1.200000 Total energy: -267.111378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.111378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.111378 (E_RNA) where: Base-Base interactions energy: -186.683 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.001 local terms energy: -80.427295 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -156.484537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.484537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.484537 (E_RNA) where: Base-Base interactions energy: -91.035 where: short stacking energy: -37.340 Base-Backbone interact. energy: -0.279 local terms energy: -65.170694 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -118.381680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.381680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.381680 (E_RNA) where: Base-Base interactions energy: -66.790 where: short stacking energy: -34.617 Base-Backbone interact. energy: -0.352 local terms energy: -51.239976 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -0.742 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -85.628055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.628055 (E_RNA) where: Base-Base interactions energy: -32.698 where: short stacking energy: -27.047 Base-Backbone interact. energy: 3.530 local terms energy: -56.460163 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -306.506168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.506168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.506168 (E_RNA) where: Base-Base interactions energy: -208.101 where: short stacking energy: -88.107 Base-Backbone interact. energy: -0.005 local terms energy: -98.400473 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -299.067827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.067827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.067827 (E_RNA) where: Base-Base interactions energy: -203.273 where: short stacking energy: -83.677 Base-Backbone interact. energy: 0.570 local terms energy: -96.364948 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -27.618 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -299.367172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.367172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.367172 (E_RNA) where: Base-Base interactions energy: -207.206 where: short stacking energy: -81.716 Base-Backbone interact. energy: 2.126 local terms energy: -94.287410 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -24.890 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -289.054730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.054730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.054730 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -82.229 Base-Backbone interact. energy: -0.001 local terms energy: -91.744180 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -25.513 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -283.483333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.483333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.483333 (E_RNA) where: Base-Base interactions energy: -190.202 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.234 local terms energy: -93.047200 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -25.078 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -262.568089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.568089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.568089 (E_RNA) where: Base-Base interactions energy: -193.597 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.128 local terms energy: -68.843548 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -264.102674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.102674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.102674 (E_RNA) where: Base-Base interactions energy: -178.905 where: short stacking energy: -73.177 Base-Backbone interact. energy: 0.457 local terms energy: -85.655254 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -159.710649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.710649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.710649 (E_RNA) where: Base-Base interactions energy: -94.722 where: short stacking energy: -40.524 Base-Backbone interact. energy: 0.188 local terms energy: -65.176643 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -101.360354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.360354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.360354 (E_RNA) where: Base-Base interactions energy: -48.595 where: short stacking energy: -35.787 Base-Backbone interact. energy: -0.156 local terms energy: -52.609600 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -8.313 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -90.850418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.850418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.850418 (E_RNA) where: Base-Base interactions energy: -40.381 where: short stacking energy: -31.227 Base-Backbone interact. energy: -0.385 local terms energy: -50.084093 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: 4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -311.902144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.902144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.902144 (E_RNA) where: Base-Base interactions energy: -211.949 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.060 local terms energy: -99.893444 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -26.465 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: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -297.208431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.208431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.208431 (E_RNA) where: Base-Base interactions energy: -206.682 where: short stacking energy: -81.505 Base-Backbone interact. energy: -0.114 local terms energy: -90.412419 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.292 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -293.649066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.649066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.649066 (E_RNA) where: Base-Base interactions energy: -200.974 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.541 local terms energy: -92.134377 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -303.114969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.114969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.114969 (E_RNA) where: Base-Base interactions energy: -209.587 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.100 local terms energy: -93.427902 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -26.726 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -291.509274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.509274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.509274 (E_RNA) where: Base-Base interactions energy: -197.656 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.310 local terms energy: -93.543159 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -27.424 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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -274.283145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.283145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.283145 (E_RNA) where: Base-Base interactions energy: -177.821 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.020 local terms energy: -96.442271 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -27.314 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -270.466548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.466548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.466548 (E_RNA) where: Base-Base interactions energy: -190.240 where: short stacking energy: -72.522 Base-Backbone interact. energy: 1.649 local terms energy: -81.876107 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -104.841208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.841208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.841208 (E_RNA) where: Base-Base interactions energy: -43.914 where: short stacking energy: -30.253 Base-Backbone interact. energy: -0.544 local terms energy: -60.383078 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -9.232 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -102.537239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.537239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.537239 (E_RNA) where: Base-Base interactions energy: -45.918 where: short stacking energy: -20.544 Base-Backbone interact. energy: -0.313 local terms energy: -56.306554 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: 3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -90.447317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.447317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.447317 (E_RNA) where: Base-Base interactions energy: -34.057 where: short stacking energy: -25.048 Base-Backbone interact. energy: -0.053 local terms energy: -56.337533 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -310.039056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.039056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.039056 (E_RNA) where: Base-Base interactions energy: -213.395 where: short stacking energy: -91.458 Base-Backbone interact. energy: -0.314 local terms energy: -96.330244 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -304.918068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.918068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.918068 (E_RNA) where: Base-Base interactions energy: -209.073 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.096 local terms energy: -95.749219 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -289.362427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.362427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.362427 (E_RNA) where: Base-Base interactions energy: -199.708 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.010 local terms energy: -89.645153 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -290.381289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.381289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.381289 (E_RNA) where: Base-Base interactions energy: -197.974 where: short stacking energy: -77.806 Base-Backbone interact. energy: 0.305 local terms energy: -92.712146 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -27.836 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -288.456633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.456633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.456633 (E_RNA) where: Base-Base interactions energy: -197.721 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.003 local terms energy: -90.732826 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -254.133752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.133752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.133752 (E_RNA) where: Base-Base interactions energy: -179.392 where: short stacking energy: -79.909 Base-Backbone interact. energy: -0.022 local terms energy: -74.719478 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -20.203 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -265.843896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.843896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.843896 (E_RNA) where: Base-Base interactions energy: -182.896 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.320 local terms energy: -82.627908 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -23.238 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: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -109.527759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527759 (E_RNA) where: Base-Base interactions energy: -42.381 where: short stacking energy: -40.182 Base-Backbone interact. energy: -0.242 local terms energy: -66.904832 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -87.789129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.789129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.789129 (E_RNA) where: Base-Base interactions energy: -34.834 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.388 local terms energy: -52.567095 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -9.514 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -4.719 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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -90.029358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.029358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.029358 (E_RNA) where: Base-Base interactions energy: -36.904 where: short stacking energy: -32.105 Base-Backbone interact. energy: -0.222 local terms energy: -52.903289 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -10.219 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -301.163333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.163333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.163333 (E_RNA) where: Base-Base interactions energy: -212.727 where: short stacking energy: -87.384 Base-Backbone interact. energy: -0.005 local terms energy: -88.431265 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -306.511246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.511246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.511246 (E_RNA) where: Base-Base interactions energy: -214.466 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.050 local terms energy: -91.995757 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -297.417979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.417979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.417979 (E_RNA) where: Base-Base interactions energy: -211.978 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.014 local terms energy: -85.425520 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -289.787713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.787713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.787713 (E_RNA) where: Base-Base interactions energy: -202.549 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.003 local terms energy: -87.235664 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -275.858362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.858362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.858362 (E_RNA) where: Base-Base interactions energy: -190.588 where: short stacking energy: -82.400 Base-Backbone interact. energy: -0.006 local terms energy: -85.264474 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -28.078 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: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -276.715539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.715539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.715539 (E_RNA) where: Base-Base interactions energy: -193.020 where: short stacking energy: -75.372 Base-Backbone interact. energy: 0.756 local terms energy: -84.451158 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -271.984288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.984288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.984288 (E_RNA) where: Base-Base interactions energy: -186.486 where: short stacking energy: -72.733 Base-Backbone interact. energy: -1.175 local terms energy: -84.323421 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -104.573135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.573135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.573135 (E_RNA) where: Base-Base interactions energy: -37.369 where: short stacking energy: -37.369 Base-Backbone interact. energy: -0.049 local terms energy: -67.155222 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -13.067 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: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -104.819694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.819694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.819694 (E_RNA) where: Base-Base interactions energy: -46.786 where: short stacking energy: -37.122 Base-Backbone interact. energy: -1.064 local terms energy: -56.969639 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -83.324985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.324985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.324985 (E_RNA) where: Base-Base interactions energy: -29.196 where: short stacking energy: -26.605 Base-Backbone interact. energy: -0.349 local terms energy: -53.779995 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: 1.209 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -301.039057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.039057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.039057 (E_RNA) where: Base-Base interactions energy: -211.592 where: short stacking energy: -84.197 Base-Backbone interact. energy: 0.285 local terms energy: -89.732493 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -300.851672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.851672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.851672 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -87.167 Base-Backbone interact. energy: -0.001 local terms energy: -96.185194 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -26.377 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -286.998139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.998139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.998139 (E_RNA) where: Base-Base interactions energy: -195.382 where: short stacking energy: -82.984 Base-Backbone interact. energy: -0.175 local terms energy: -91.440778 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -295.849885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.849885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.849885 (E_RNA) where: Base-Base interactions energy: -197.644 where: short stacking energy: -80.748 Base-Backbone interact. energy: -0.077 local terms energy: -98.128516 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -278.338888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.338888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.338888 (E_RNA) where: Base-Base interactions energy: -185.272 where: short stacking energy: -74.290 Base-Backbone interact. energy: -0.104 local terms energy: -92.963066 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -274.099383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.099383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.099383 (E_RNA) where: Base-Base interactions energy: -192.129 where: short stacking energy: -69.322 Base-Backbone interact. energy: 1.139 local terms energy: -83.108868 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -21.708 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -276.891816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.891816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.891816 (E_RNA) where: Base-Base interactions energy: -186.020 where: short stacking energy: -83.764 Base-Backbone interact. energy: -0.100 local terms energy: -90.772300 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -105.704188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.704188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.704188 (E_RNA) where: Base-Base interactions energy: -40.688 where: short stacking energy: -40.526 Base-Backbone interact. energy: -0.008 local terms energy: -65.007459 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -93.257306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.257306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.257306 (E_RNA) where: Base-Base interactions energy: -38.329 where: short stacking energy: -35.568 Base-Backbone interact. energy: 2.112 local terms energy: -57.039903 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -2.188 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: 276 Temperature: 1.350000 Total energy: -92.851216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.851216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.851216 (E_RNA) where: Base-Base interactions energy: -35.876 where: short stacking energy: -35.876 Base-Backbone interact. energy: -0.005 local terms energy: -56.969550 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -304.591380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.591380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.591380 (E_RNA) where: Base-Base interactions energy: -208.862 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.001 local terms energy: -95.728101 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -302.341900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.341900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.341900 (E_RNA) where: Base-Base interactions energy: -216.932 where: short stacking energy: -85.968 Base-Backbone interact. energy: 0.071 local terms energy: -85.481352 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -295.056042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.056042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.056042 (E_RNA) where: Base-Base interactions energy: -199.823 where: short stacking energy: -84.810 Base-Backbone interact. energy: 2.831 local terms energy: -98.063621 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -294.388742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.388742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.388742 (E_RNA) where: Base-Base interactions energy: -204.312 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.001 local terms energy: -90.076314 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -287.138648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.138648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.138648 (E_RNA) where: Base-Base interactions energy: -195.640 where: short stacking energy: -79.700 Base-Backbone interact. energy: -0.614 local terms energy: -90.884894 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -23.774 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -286.030570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.030570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.030570 (E_RNA) where: Base-Base interactions energy: -193.989 where: short stacking energy: -77.802 Base-Backbone interact. energy: -0.031 local terms energy: -92.010211 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -274.996363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.996363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.996363 (E_RNA) where: Base-Base interactions energy: -190.789 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.424 local terms energy: -83.782907 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -98.795696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.795696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.795696 (E_RNA) where: Base-Base interactions energy: -44.404 where: short stacking energy: -40.428 Base-Backbone interact. energy: 0.416 local terms energy: -54.807389 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -10.815 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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -85.945183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.945183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.945183 (E_RNA) where: Base-Base interactions energy: -26.749 where: short stacking energy: -19.268 Base-Backbone interact. energy: -1.598 local terms energy: -57.598648 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -7.594 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: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -91.238251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.238251 (E_RNA) where: Base-Base interactions energy: -33.144 where: short stacking energy: -30.861 Base-Backbone interact. energy: -0.178 local terms energy: -57.916389 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -8.989 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -5.670 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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -306.015220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.015220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.015220 (E_RNA) where: Base-Base interactions energy: -209.152 where: short stacking energy: -93.127 Base-Backbone interact. energy: -0.014 local terms energy: -96.849309 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -300.273791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.273791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.273791 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -83.381 Base-Backbone interact. energy: -0.095 local terms energy: -91.704974 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -292.138812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.138812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.138812 (E_RNA) where: Base-Base interactions energy: -199.312 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.004 local terms energy: -92.821909 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -25.631 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -295.151652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.151652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.151652 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -86.876 Base-Backbone interact. energy: -0.002 local terms energy: -98.807242 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -294.924805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.924805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.924805 (E_RNA) where: Base-Base interactions energy: -200.675 where: short stacking energy: -71.572 Base-Backbone interact. energy: -0.003 local terms energy: -94.246757 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -276.669058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.669058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.669058 (E_RNA) where: Base-Base interactions energy: -195.533 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.033 local terms energy: -81.102628 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -277.810226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.810226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.810226 (E_RNA) where: Base-Base interactions energy: -199.199 where: short stacking energy: -73.608 Base-Backbone interact. energy: -0.028 local terms energy: -78.583205 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -9.296 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -99.111359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.111359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.111359 (E_RNA) where: Base-Base interactions energy: -41.169 where: short stacking energy: -24.370 Base-Backbone interact. energy: 0.724 local terms energy: -58.666405 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -88.155399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.155399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.155399 (E_RNA) where: Base-Base interactions energy: -33.427 where: short stacking energy: -33.132 Base-Backbone interact. energy: -0.144 local terms energy: -54.584655 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -1.040 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: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -90.935961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.935961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.935961 (E_RNA) where: Base-Base interactions energy: -35.514 where: short stacking energy: -28.104 Base-Backbone interact. energy: -0.465 local terms energy: -54.957336 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: 2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -302.089509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.089509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.089509 (E_RNA) where: Base-Base interactions energy: -206.840 where: short stacking energy: -82.382 Base-Backbone interact. energy: 0.059 local terms energy: -95.308879 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -303.296423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.296423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.296423 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -86.085 Base-Backbone interact. energy: -0.005 local terms energy: -96.879307 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -297.365729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.365729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.365729 (E_RNA) where: Base-Base interactions energy: -206.240 where: short stacking energy: -81.391 Base-Backbone interact. energy: -0.613 local terms energy: -90.512858 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -27.207 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -284.837239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.837239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.837239 (E_RNA) where: Base-Base interactions energy: -202.233 where: short stacking energy: -79.904 Base-Backbone interact. energy: -0.453 local terms energy: -82.150796 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -291.841911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.841911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.841911 (E_RNA) where: Base-Base interactions energy: -200.108 where: short stacking energy: -87.662 Base-Backbone interact. energy: -0.112 local terms energy: -91.622085 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -27.466 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: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -291.985804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.985804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.985804 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -81.346 Base-Backbone interact. energy: 0.124 local terms energy: -90.320636 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -278.745151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.745151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.745151 (E_RNA) where: Base-Base interactions energy: -187.701 where: short stacking energy: -74.311 Base-Backbone interact. energy: -0.034 local terms energy: -91.009586 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -108.150922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.150922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.150922 (E_RNA) where: Base-Base interactions energy: -48.117 where: short stacking energy: -31.873 Base-Backbone interact. energy: 0.384 local terms energy: -60.417937 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -9.113 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -106.648333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.648333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.648333 (E_RNA) where: Base-Base interactions energy: -43.716 where: short stacking energy: -40.758 Base-Backbone interact. energy: -0.434 local terms energy: -62.498961 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -108.232270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.232270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.232270 (E_RNA) where: Base-Base interactions energy: -46.520 where: short stacking energy: -28.373 Base-Backbone interact. energy: -0.438 local terms energy: -61.274106 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -308.568615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.568615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.568615 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.091 local terms energy: -98.703883 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -28.141 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -302.446162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.446162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.446162 (E_RNA) where: Base-Base interactions energy: -213.414 where: short stacking energy: -86.857 Base-Backbone interact. energy: 0.239 local terms energy: -89.271771 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -298.361779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.361779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361779 (E_RNA) where: Base-Base interactions energy: -208.014 where: short stacking energy: -82.754 Base-Backbone interact. energy: -0.005 local terms energy: -90.343317 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -291.806586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.806586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.806586 (E_RNA) where: Base-Base interactions energy: -202.925 where: short stacking energy: -84.939 Base-Backbone interact. energy: -0.078 local terms energy: -88.803129 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -287.751315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.751315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.751315 (E_RNA) where: Base-Base interactions energy: -193.883 where: short stacking energy: -86.196 Base-Backbone interact. energy: 0.250 local terms energy: -94.118359 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -25.941 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -283.704276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.704276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.704276 (E_RNA) where: Base-Base interactions energy: -203.489 where: short stacking energy: -81.014 Base-Backbone interact. energy: -0.129 local terms energy: -80.086817 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -268.602121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.602121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.602121 (E_RNA) where: Base-Base interactions energy: -189.649 where: short stacking energy: -80.330 Base-Backbone interact. energy: 0.034 local terms energy: -78.987713 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -119.728793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.728793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.728793 (E_RNA) where: Base-Base interactions energy: -44.126 where: short stacking energy: -29.867 Base-Backbone interact. energy: -0.090 local terms energy: -75.512478 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -99.007345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.007345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.007345 (E_RNA) where: Base-Base interactions energy: -40.236 where: short stacking energy: -40.236 Base-Backbone interact. energy: -0.161 local terms energy: -58.610610 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -11.533 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: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -95.980998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.980998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.980998 (E_RNA) where: Base-Base interactions energy: -41.701 where: short stacking energy: -16.673 Base-Backbone interact. energy: -0.263 local terms energy: -54.017559 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -305.188541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.188541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.188541 (E_RNA) where: Base-Base interactions energy: -212.047 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.026 local terms energy: -93.115343 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -25.696 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -300.234204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.234204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.234204 (E_RNA) where: Base-Base interactions energy: -208.475 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.002 local terms energy: -91.757562 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -294.321756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.321756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.321756 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -78.273 Base-Backbone interact. energy: -0.099 local terms energy: -89.706967 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -297.238352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.238352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.238352 (E_RNA) where: Base-Base interactions energy: -201.970 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.159 local terms energy: -95.109011 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -280.411795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.411795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.411795 (E_RNA) where: Base-Base interactions energy: -193.884 where: short stacking energy: -76.197 Base-Backbone interact. energy: -0.075 local terms energy: -86.452542 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -9.991 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -274.269179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.269179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.269179 (E_RNA) where: Base-Base interactions energy: -191.768 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.064 local terms energy: -82.436383 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -272.246417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.246417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.246417 (E_RNA) where: Base-Base interactions energy: -182.283 where: short stacking energy: -74.341 Base-Backbone interact. energy: -0.024 local terms energy: -89.939490 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -95.219233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.219233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.219233 (E_RNA) where: Base-Base interactions energy: -40.456 where: short stacking energy: -19.154 Base-Backbone interact. energy: -0.088 local terms energy: -54.675000 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: 1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -118.782027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.782027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.782027 (E_RNA) where: Base-Base interactions energy: -59.008 where: short stacking energy: -32.267 Base-Backbone interact. energy: -0.762 local terms energy: -59.011857 where: bonds (distance) C4'-P energy: -12.043 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -92.084577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.084577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.084577 (E_RNA) where: Base-Base interactions energy: -29.057 where: short stacking energy: -25.131 Base-Backbone interact. energy: -0.648 local terms energy: -62.379513 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: 2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -302.417850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.417850 (E_RNA) where: Base-Base interactions energy: -205.490 where: short stacking energy: -85.632 Base-Backbone interact. energy: -0.006 local terms energy: -96.921649 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -291.784442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.784442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.784442 (E_RNA) where: Base-Base interactions energy: -195.347 where: short stacking energy: -83.471 Base-Backbone interact. energy: -0.114 local terms energy: -96.323719 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -24.603 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -293.983083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.983083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.983083 (E_RNA) where: Base-Base interactions energy: -202.485 where: short stacking energy: -80.236 Base-Backbone interact. energy: -0.096 local terms energy: -91.402021 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -26.759 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -293.711019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.711019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.711019 (E_RNA) where: Base-Base interactions energy: -198.515 where: short stacking energy: -77.367 Base-Backbone interact. energy: -0.001 local terms energy: -95.195151 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -283.708272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.708272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.708272 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.078 local terms energy: -85.937982 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -21.119 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -276.062081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.062081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.062081 (E_RNA) where: Base-Base interactions energy: -186.329 where: short stacking energy: -82.621 Base-Backbone interact. energy: -0.030 local terms energy: -89.702714 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -24.250 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: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -244.431651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.431651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.431651 (E_RNA) where: Base-Base interactions energy: -175.452 where: short stacking energy: -61.152 Base-Backbone interact. energy: -0.855 local terms energy: -68.124366 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -111.107396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.107396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.107396 (E_RNA) where: Base-Base interactions energy: -38.365 where: short stacking energy: -35.687 Base-Backbone interact. energy: 0.446 local terms energy: -73.187983 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -120.266036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.266036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.266036 (E_RNA) where: Base-Base interactions energy: -60.569 where: short stacking energy: -28.509 Base-Backbone interact. energy: -0.669 local terms energy: -59.028455 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -92.558923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.558923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.558923 (E_RNA) where: Base-Base interactions energy: -46.522 where: short stacking energy: -29.170 Base-Backbone interact. energy: 0.080 local terms energy: -46.117196 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -303.951749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.951749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.951749 (E_RNA) where: Base-Base interactions energy: -211.947 where: short stacking energy: -87.920 Base-Backbone interact. energy: -0.047 local terms energy: -91.957210 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -302.189747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.189747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.189747 (E_RNA) where: Base-Base interactions energy: -207.522 where: short stacking energy: -82.783 Base-Backbone interact. energy: -0.005 local terms energy: -94.662983 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -293.476441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.476441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.476441 (E_RNA) where: Base-Base interactions energy: -198.616 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.002 local terms energy: -94.858422 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -283.966988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.966988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.966988 (E_RNA) where: Base-Base interactions energy: -190.945 where: short stacking energy: -82.449 Base-Backbone interact. energy: 2.210 local terms energy: -95.231402 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -27.598 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: 283 Temperature: 1.100000 Total energy: -277.876982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.876982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.876982 (E_RNA) where: Base-Base interactions energy: -186.897 where: short stacking energy: -77.942 Base-Backbone interact. energy: -0.235 local terms energy: -90.745181 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -242.917953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.917953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.917953 (E_RNA) where: Base-Base interactions energy: -161.947 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.056 local terms energy: -80.914581 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -10.431 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: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -271.120594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.120594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.120594 (E_RNA) where: Base-Base interactions energy: -187.818 where: short stacking energy: -62.842 Base-Backbone interact. energy: -0.024 local terms energy: -83.278261 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -111.134346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.134346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.134346 (E_RNA) where: Base-Base interactions energy: -48.593 where: short stacking energy: -29.695 Base-Backbone interact. energy: -0.419 local terms energy: -62.123063 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -98.113950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.113950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.113950 (E_RNA) where: Base-Base interactions energy: -43.208 where: short stacking energy: -43.308 Base-Backbone interact. energy: -0.382 local terms energy: -54.523920 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -95.548202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.548202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.548202 (E_RNA) where: Base-Base interactions energy: -30.959 where: short stacking energy: -31.859 Base-Backbone interact. energy: -0.093 local terms energy: -64.496259 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -7.698 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: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -302.707807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.707807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.707807 (E_RNA) where: Base-Base interactions energy: -213.746 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.026 local terms energy: -88.935366 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -23.600 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -300.628300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.628300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.628300 (E_RNA) where: Base-Base interactions energy: -213.447 where: short stacking energy: -83.692 Base-Backbone interact. energy: -0.006 local terms energy: -87.175066 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -294.706847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.706847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.706847 (E_RNA) where: Base-Base interactions energy: -205.142 where: short stacking energy: -76.424 Base-Backbone interact. energy: -0.303 local terms energy: -89.261724 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -286.731384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.731384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.731384 (E_RNA) where: Base-Base interactions energy: -201.511 where: short stacking energy: -80.686 Base-Backbone interact. energy: -0.141 local terms energy: -85.080243 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -292.510069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.510069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.510069 (E_RNA) where: Base-Base interactions energy: -208.410 where: short stacking energy: -80.411 Base-Backbone interact. energy: -0.052 local terms energy: -84.047997 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -7.715 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -266.034706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.034706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.034706 (E_RNA) where: Base-Base interactions energy: -176.108 where: short stacking energy: -76.976 Base-Backbone interact. energy: -0.046 local terms energy: -89.880814 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -268.889575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.889575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.889575 (E_RNA) where: Base-Base interactions energy: -186.379 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.499 local terms energy: -82.010725 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -112.090517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.090517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.090517 (E_RNA) where: Base-Base interactions energy: -48.193 where: short stacking energy: -32.184 Base-Backbone interact. energy: -0.177 local terms energy: -63.719806 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -14.298 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -110.866099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.866099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.866099 (E_RNA) where: Base-Base interactions energy: -45.245 where: short stacking energy: -42.401 Base-Backbone interact. energy: -0.351 local terms energy: -65.270680 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -93.855428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.855428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.855428 (E_RNA) where: Base-Base interactions energy: -31.183 where: short stacking energy: -30.561 Base-Backbone interact. energy: -0.127 local terms energy: -62.545057 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -301.396192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.396192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.396192 (E_RNA) where: Base-Base interactions energy: -206.568 where: short stacking energy: -96.161 Base-Backbone interact. energy: -0.005 local terms energy: -94.823107 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -300.718806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.718806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.718806 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.004 local terms energy: -95.828233 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -296.192049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.192049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.192049 (E_RNA) where: Base-Base interactions energy: -199.420 where: short stacking energy: -86.193 Base-Backbone interact. energy: -0.699 local terms energy: -96.072991 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -27.193 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: 285 Temperature: 1.050000 Total energy: -293.185864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.185864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.185864 (E_RNA) where: Base-Base interactions energy: -198.846 where: short stacking energy: -77.442 Base-Backbone interact. energy: -0.218 local terms energy: -94.122380 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -288.599181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.599181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.599181 (E_RNA) where: Base-Base interactions energy: -201.256 where: short stacking energy: -77.536 Base-Backbone interact. energy: -0.008 local terms energy: -87.335488 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -279.883917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.883917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.883917 (E_RNA) where: Base-Base interactions energy: -199.706 where: short stacking energy: -81.178 Base-Backbone interact. energy: -0.070 local terms energy: -80.108126 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -231.660436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.660436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.660436 (E_RNA) where: Base-Base interactions energy: -164.868 where: short stacking energy: -74.388 Base-Backbone interact. energy: 1.595 local terms energy: -68.387600 where: bonds (distance) C4'-P energy: -8.607 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -20.103 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: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -113.249630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.249630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.249630 (E_RNA) where: Base-Base interactions energy: -50.687 where: short stacking energy: -44.736 Base-Backbone interact. energy: 0.095 local terms energy: -62.658453 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -112.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.657009 (E_RNA) where: Base-Base interactions energy: -60.029 where: short stacking energy: -53.768 Base-Backbone interact. energy: -0.085 local terms energy: -52.543580 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -8.737 flat angles C4'-P-C4' energy: -10.284 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -14.727 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -84.834186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.834186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.834186 (E_RNA) where: Base-Base interactions energy: -26.527 where: short stacking energy: -17.699 Base-Backbone interact. energy: -0.102 local terms energy: -58.205856 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: 1.330 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -298.544779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.544779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.544779 (E_RNA) where: Base-Base interactions energy: -204.536 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.121 local terms energy: -93.888197 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -297.688099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.688099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.688099 (E_RNA) where: Base-Base interactions energy: -207.081 where: short stacking energy: -78.450 Base-Backbone interact. energy: -0.035 local terms energy: -90.572369 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -23.119 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -302.746216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.746216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.746216 (E_RNA) where: Base-Base interactions energy: -206.711 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.103 local terms energy: -95.932706 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -285.281669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.281669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.281669 (E_RNA) where: Base-Base interactions energy: -195.556 where: short stacking energy: -85.006 Base-Backbone interact. energy: 0.145 local terms energy: -89.870744 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -27.462 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -288.224730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.224730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.224730 (E_RNA) where: Base-Base interactions energy: -192.769 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.124 local terms energy: -95.332577 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -27.851 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -272.524550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.524550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.524550 (E_RNA) where: Base-Base interactions energy: -189.482 where: short stacking energy: -74.030 Base-Backbone interact. energy: -0.020 local terms energy: -83.022645 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -25.069 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: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -187.213739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.213739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.213739 (E_RNA) where: Base-Base interactions energy: -120.169 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.215 local terms energy: -66.829858 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -105.920332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.920332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.920332 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -23.063 Base-Backbone interact. energy: -0.129 local terms energy: -54.902467 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: 0.945 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: 286 Temperature: 1.300000 Total energy: -88.950130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.950130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.950130 (E_RNA) where: Base-Base interactions energy: -25.400 where: short stacking energy: -19.577 Base-Backbone interact. energy: -0.151 local terms energy: -63.398991 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -99.669160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.669160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.669160 (E_RNA) where: Base-Base interactions energy: -41.766 where: short stacking energy: -32.044 Base-Backbone interact. energy: -0.170 local terms energy: -57.733016 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -3.542 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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -310.539716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.539716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.539716 (E_RNA) where: Base-Base interactions energy: -215.599 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.002 local terms energy: -94.938769 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -312.001547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.001547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.001547 (E_RNA) where: Base-Base interactions energy: -220.130 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.064 local terms energy: -91.807784 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -300.899467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.899467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.899467 (E_RNA) where: Base-Base interactions energy: -207.238 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.539 local terms energy: -93.122205 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -296.454179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.454179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.454179 (E_RNA) where: Base-Base interactions energy: -202.359 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.006 local terms energy: -94.089244 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -271.402202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.402202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.402202 (E_RNA) where: Base-Base interactions energy: -183.028 where: short stacking energy: -69.188 Base-Backbone interact. energy: -0.069 local terms energy: -88.304374 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -277.901592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.901592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.901592 (E_RNA) where: Base-Base interactions energy: -191.568 where: short stacking energy: -75.102 Base-Backbone interact. energy: -0.007 local terms energy: -86.326564 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -179.701499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.701499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.701499 (E_RNA) where: Base-Base interactions energy: -105.594 where: short stacking energy: -47.380 Base-Backbone interact. energy: 1.164 local terms energy: -75.271910 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -107.117654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.117654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.117654 (E_RNA) where: Base-Base interactions energy: -39.810 where: short stacking energy: -37.457 Base-Backbone interact. energy: 0.455 local terms energy: -67.763067 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -100.682340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.682340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.682340 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -22.486 Base-Backbone interact. energy: 0.347 local terms energy: -55.316822 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -103.547638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.547638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.547638 (E_RNA) where: Base-Base interactions energy: -37.395 where: short stacking energy: -34.179 Base-Backbone interact. energy: -0.144 local terms energy: -66.009051 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -11.233 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -13.095 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: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -306.198269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.198269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.198269 (E_RNA) where: Base-Base interactions energy: -210.955 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.470 local terms energy: -94.772941 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -305.720111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.720111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.720111 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -89.919 Base-Backbone interact. energy: -0.115 local terms energy: -95.961997 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -297.631524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.631524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.631524 (E_RNA) where: Base-Base interactions energy: -201.765 where: short stacking energy: -83.269 Base-Backbone interact. energy: -0.101 local terms energy: -95.765516 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -293.247394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.247394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.247394 (E_RNA) where: Base-Base interactions energy: -200.350 where: short stacking energy: -75.282 Base-Backbone interact. energy: -0.003 local terms energy: -92.894090 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -12.208 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -285.710675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.710675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.710675 (E_RNA) where: Base-Base interactions energy: -208.121 where: short stacking energy: -81.905 Base-Backbone interact. energy: 0.590 local terms energy: -78.179906 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -277.267435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.267435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.267435 (E_RNA) where: Base-Base interactions energy: -190.211 where: short stacking energy: -82.371 Base-Backbone interact. energy: 2.231 local terms energy: -89.287697 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -169.778085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.778085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.778085 (E_RNA) where: Base-Base interactions energy: -105.090 where: short stacking energy: -41.940 Base-Backbone interact. energy: -0.072 local terms energy: -64.616134 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -105.314328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.314328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.314328 (E_RNA) where: Base-Base interactions energy: -44.427 where: short stacking energy: -23.746 Base-Backbone interact. energy: 0.931 local terms energy: -61.818818 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -103.225608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.225608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.225608 (E_RNA) where: Base-Base interactions energy: -34.545 where: short stacking energy: -32.266 Base-Backbone interact. energy: -0.042 local terms energy: -68.638454 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -6.996 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -95.234284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.234284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.234284 (E_RNA) where: Base-Base interactions energy: -37.208 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.187 local terms energy: -57.838537 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -9.257 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: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -310.780124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.780124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.780124 (E_RNA) where: Base-Base interactions energy: -216.502 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.015 local terms energy: -94.262373 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -29.515 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -309.941656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.941656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.941656 (E_RNA) where: Base-Base interactions energy: -216.114 where: short stacking energy: -84.183 Base-Backbone interact. energy: -0.014 local terms energy: -93.813109 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -300.164238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.164238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.164238 (E_RNA) where: Base-Base interactions energy: -202.059 where: short stacking energy: -93.968 Base-Backbone interact. energy: -0.503 local terms energy: -97.602463 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -296.423165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.423165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.423165 (E_RNA) where: Base-Base interactions energy: -206.861 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.105 local terms energy: -89.457381 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -290.179496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.179496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.179496 (E_RNA) where: Base-Base interactions energy: -196.932 where: short stacking energy: -77.485 Base-Backbone interact. energy: -0.005 local terms energy: -93.241972 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -270.394309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.394309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.394309 (E_RNA) where: Base-Base interactions energy: -183.270 where: short stacking energy: -76.796 Base-Backbone interact. energy: -0.025 local terms energy: -87.099124 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -20.791 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -187.194246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.194246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.194246 (E_RNA) where: Base-Base interactions energy: -108.895 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.077 local terms energy: -78.221784 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -103.239799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.239799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.239799 (E_RNA) where: Base-Base interactions energy: -39.456 where: short stacking energy: -39.456 Base-Backbone interact. energy: -0.067 local terms energy: -63.717196 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -106.998721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.998721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.998721 (E_RNA) where: Base-Base interactions energy: -45.616 where: short stacking energy: -31.480 Base-Backbone interact. energy: -0.094 local terms energy: -61.288090 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -2.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -102.455686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.455686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.455686 (E_RNA) where: Base-Base interactions energy: -40.160 where: short stacking energy: -34.011 Base-Backbone interact. energy: 0.148 local terms energy: -62.443175 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -302.975129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.975129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.975129 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -83.591 Base-Backbone interact. energy: 0.834 local terms energy: -98.954734 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -26.098 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -311.483552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.483552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.483552 (E_RNA) where: Base-Base interactions energy: -211.848 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.064 local terms energy: -99.571716 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -26.617 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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -302.056954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.056954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.056954 (E_RNA) where: Base-Base interactions energy: -203.555 where: short stacking energy: -83.421 Base-Backbone interact. energy: -0.008 local terms energy: -98.494600 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -294.411436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.411436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.411436 (E_RNA) where: Base-Base interactions energy: -199.921 where: short stacking energy: -89.467 Base-Backbone interact. energy: 0.574 local terms energy: -95.064815 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -283.740942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.740942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.740942 (E_RNA) where: Base-Base interactions energy: -200.895 where: short stacking energy: -73.862 Base-Backbone interact. energy: 0.461 local terms energy: -83.306826 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -22.563 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -279.779489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.779489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.779489 (E_RNA) where: Base-Base interactions energy: -197.900 where: short stacking energy: -79.672 Base-Backbone interact. energy: -0.004 local terms energy: -81.875142 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -186.031703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.031703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.031703 (E_RNA) where: Base-Base interactions energy: -118.852 where: short stacking energy: -48.011 Base-Backbone interact. energy: -1.091 local terms energy: -66.088208 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -105.893235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893235 (E_RNA) where: Base-Base interactions energy: -52.363 where: short stacking energy: -39.530 Base-Backbone interact. energy: 2.298 local terms energy: -55.828478 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -2.798 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: 290 Temperature: 1.300000 Total energy: -104.126482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.126482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.126482 (E_RNA) where: Base-Base interactions energy: -43.976 where: short stacking energy: -35.791 Base-Backbone interact. energy: -0.328 local terms energy: -59.822165 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -82.739755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.739755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.739755 (E_RNA) where: Base-Base interactions energy: -31.145 where: short stacking energy: -20.623 Base-Backbone interact. energy: -0.430 local terms energy: -51.164278 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -3.117 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: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -307.506085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.506085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.506085 (E_RNA) where: Base-Base interactions energy: -211.361 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.014 local terms energy: -96.131257 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -301.135042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.135042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.135042 (E_RNA) where: Base-Base interactions energy: -208.322 where: short stacking energy: -84.527 Base-Backbone interact. energy: -0.001 local terms energy: -92.812415 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -302.037485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.037485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.037485 (E_RNA) where: Base-Base interactions energy: -210.305 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.003 local terms energy: -91.730009 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -289.266166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.266166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.266166 (E_RNA) where: Base-Base interactions energy: -196.128 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.020 local terms energy: -93.117551 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -286.777913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.777913 (E_RNA) where: Base-Base interactions energy: -204.709 where: short stacking energy: -81.468 Base-Backbone interact. energy: 0.013 local terms energy: -82.081494 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -270.367343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.367343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.367343 (E_RNA) where: Base-Base interactions energy: -184.350 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.009 local terms energy: -86.008349 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -192.884962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.884962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.884962 (E_RNA) where: Base-Base interactions energy: -115.576 where: short stacking energy: -52.285 Base-Backbone interact. energy: -0.007 local terms energy: -77.301229 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -101.626756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.626756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.626756 (E_RNA) where: Base-Base interactions energy: -37.906 where: short stacking energy: -26.022 Base-Backbone interact. energy: -0.262 local terms energy: -63.459071 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -15.588 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: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -102.537955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.537955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.537955 (E_RNA) where: Base-Base interactions energy: -44.137 where: short stacking energy: -36.198 Base-Backbone interact. energy: -0.186 local terms energy: -58.215684 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -10.407 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: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -84.879628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.879628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.879628 (E_RNA) where: Base-Base interactions energy: -23.539 where: short stacking energy: -20.035 Base-Backbone interact. energy: -0.445 local terms energy: -60.896041 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: 3.583 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: 292 Temperature: 0.900000 Total energy: -312.523196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.523196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.523196 (E_RNA) where: Base-Base interactions energy: -210.909 where: short stacking energy: -86.995 Base-Backbone interact. energy: -0.007 local terms energy: -101.606762 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -299.099049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.099049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.099049 (E_RNA) where: Base-Base interactions energy: -198.800 where: short stacking energy: -83.828 Base-Backbone interact. energy: -0.090 local terms energy: -100.209503 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -305.368993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.368993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.368993 (E_RNA) where: Base-Base interactions energy: -211.493 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.093 local terms energy: -93.782843 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -299.208044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.208044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.208044 (E_RNA) where: Base-Base interactions energy: -213.833 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.025 local terms energy: -85.350327 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -283.699718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.699718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.699718 (E_RNA) where: Base-Base interactions energy: -192.772 where: short stacking energy: -84.182 Base-Backbone interact. energy: -0.024 local terms energy: -90.903825 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -284.624476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.624476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.624476 (E_RNA) where: Base-Base interactions energy: -197.454 where: short stacking energy: -74.491 Base-Backbone interact. energy: 1.082 local terms energy: -88.252646 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -185.226459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.226459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.226459 (E_RNA) where: Base-Base interactions energy: -121.854 where: short stacking energy: -48.817 Base-Backbone interact. energy: 0.337 local terms energy: -63.709918 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -120.506032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.506032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.506032 (E_RNA) where: Base-Base interactions energy: -67.498 where: short stacking energy: -45.985 Base-Backbone interact. energy: -0.849 local terms energy: -52.159068 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -6.478 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -97.544625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.544625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.544625 (E_RNA) where: Base-Base interactions energy: -31.390 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.213 local terms energy: -65.941505 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -91.911272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.911272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.911272 (E_RNA) where: Base-Base interactions energy: -33.771 where: short stacking energy: -33.771 Base-Backbone interact. energy: -0.067 local terms energy: -58.073330 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: 2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -308.781571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.781571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.781571 (E_RNA) where: Base-Base interactions energy: -211.506 where: short stacking energy: -82.357 Base-Backbone interact. energy: -0.067 local terms energy: -97.208532 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -26.729 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: 293 Temperature: 0.950000 Total energy: -301.668670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.668670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.668670 (E_RNA) where: Base-Base interactions energy: -211.348 where: short stacking energy: -77.781 Base-Backbone interact. energy: -0.001 local terms energy: -90.320002 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -292.366789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.366789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.366789 (E_RNA) where: Base-Base interactions energy: -203.110 where: short stacking energy: -86.589 Base-Backbone interact. energy: -0.093 local terms energy: -89.163748 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -24.875 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -281.393827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.393827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.393827 (E_RNA) where: Base-Base interactions energy: -193.484 where: short stacking energy: -80.540 Base-Backbone interact. energy: -0.080 local terms energy: -87.829898 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -286.420299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.420299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.420299 (E_RNA) where: Base-Base interactions energy: -193.393 where: short stacking energy: -91.591 Base-Backbone interact. energy: -0.732 local terms energy: -92.295185 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -284.233263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.233263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.233263 (E_RNA) where: Base-Base interactions energy: -195.754 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.007 local terms energy: -88.472926 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -190.809046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.809046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.809046 (E_RNA) where: Base-Base interactions energy: -117.850 where: short stacking energy: -52.750 Base-Backbone interact. energy: -0.150 local terms energy: -72.808795 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -15.005 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: 293 Temperature: 1.250000 Total energy: -93.579463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.579463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.579463 (E_RNA) where: Base-Base interactions energy: -36.138 where: short stacking energy: -31.169 Base-Backbone interact. energy: 1.183 local terms energy: -58.625213 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -4.723 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -94.339463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.339463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.339463 (E_RNA) where: Base-Base interactions energy: -45.657 where: short stacking energy: -26.968 Base-Backbone interact. energy: -0.098 local terms energy: -48.584326 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -115.424652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.424652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.424652 (E_RNA) where: Base-Base interactions energy: -57.981 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.088 local terms energy: -57.355178 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -306.259618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.259618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.259618 (E_RNA) where: Base-Base interactions energy: -210.057 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.101 local terms energy: -96.101157 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -13.284 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -304.655800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.655800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.655800 (E_RNA) where: Base-Base interactions energy: -210.527 where: short stacking energy: -85.311 Base-Backbone interact. energy: -0.023 local terms energy: -94.105883 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -298.200776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.200776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.200776 (E_RNA) where: Base-Base interactions energy: -206.624 where: short stacking energy: -83.220 Base-Backbone interact. energy: 0.182 local terms energy: -91.758847 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -287.434851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.434851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.434851 (E_RNA) where: Base-Base interactions energy: -188.417 where: short stacking energy: -75.395 Base-Backbone interact. energy: -0.314 local terms energy: -98.703633 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -284.664648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.664648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.664648 (E_RNA) where: Base-Base interactions energy: -194.930 where: short stacking energy: -80.581 Base-Backbone interact. energy: -0.093 local terms energy: -89.641993 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -277.194152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.194152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.194152 (E_RNA) where: Base-Base interactions energy: -193.009 where: short stacking energy: -74.078 Base-Backbone interact. energy: -0.105 local terms energy: -84.080335 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -200.145660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.145660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.145660 (E_RNA) where: Base-Base interactions energy: -124.942 where: short stacking energy: -54.935 Base-Backbone interact. energy: -1.281 local terms energy: -73.923161 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -1.947 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -109.765526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.765526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.765526 (E_RNA) where: Base-Base interactions energy: -38.658 where: short stacking energy: -35.779 Base-Backbone interact. energy: -0.704 local terms energy: -70.402877 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -112.347765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.347765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.347765 (E_RNA) where: Base-Base interactions energy: -57.368 where: short stacking energy: -30.100 Base-Backbone interact. energy: 0.829 local terms energy: -55.808813 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -6.430 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: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -87.801369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.801369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.801369 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -30.655 Base-Backbone interact. energy: -0.072 local terms energy: -50.586674 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -6.067 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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -307.656350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.656350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.656350 (E_RNA) where: Base-Base interactions energy: -205.256 where: short stacking energy: -79.593 Base-Backbone interact. energy: -0.094 local terms energy: -102.305821 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -294.123945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.123945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.123945 (E_RNA) where: Base-Base interactions energy: -206.423 where: short stacking energy: -86.375 Base-Backbone interact. energy: -0.019 local terms energy: -87.681577 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -283.952120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.952120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.952120 (E_RNA) where: Base-Base interactions energy: -192.447 where: short stacking energy: -78.923 Base-Backbone interact. energy: 1.308 local terms energy: -92.813587 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -26.379 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: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -290.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.574395 (E_RNA) where: Base-Base interactions energy: -203.078 where: short stacking energy: -83.879 Base-Backbone interact. energy: -0.001 local terms energy: -87.494969 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -26.045 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -271.353149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.353149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.353149 (E_RNA) where: Base-Base interactions energy: -181.937 where: short stacking energy: -76.295 Base-Backbone interact. energy: -0.141 local terms energy: -89.275837 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -284.644262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.644262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.644262 (E_RNA) where: Base-Base interactions energy: -201.325 where: short stacking energy: -79.729 Base-Backbone interact. energy: -0.001 local terms energy: -83.318460 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -225.033571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.033571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.033571 (E_RNA) where: Base-Base interactions energy: -143.916 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.066 local terms energy: -81.051582 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -18.572 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -99.355376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.355376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.355376 (E_RNA) where: Base-Base interactions energy: -35.031 where: short stacking energy: -21.766 Base-Backbone interact. energy: -0.355 local terms energy: -63.969281 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: 2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -93.534707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.534707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.534707 (E_RNA) where: Base-Base interactions energy: -43.776 where: short stacking energy: -21.969 Base-Backbone interact. energy: 1.595 local terms energy: -51.352984 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -9.516 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: 2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -97.826075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.826075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.826075 (E_RNA) where: Base-Base interactions energy: -37.915 where: short stacking energy: -28.933 Base-Backbone interact. energy: -0.076 local terms energy: -59.834908 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -294.415329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.415329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.415329 (E_RNA) where: Base-Base interactions energy: -200.164 where: short stacking energy: -79.562 Base-Backbone interact. energy: 0.620 local terms energy: -94.870994 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -301.193874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.193874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.193874 (E_RNA) where: Base-Base interactions energy: -207.588 where: short stacking energy: -80.640 Base-Backbone interact. energy: 0.499 local terms energy: -94.104557 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -292.906236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.906236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.906236 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -89.175 Base-Backbone interact. energy: -0.001 local terms energy: -95.134291 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -298.671371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.671371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.671371 (E_RNA) where: Base-Base interactions energy: -209.123 where: short stacking energy: -87.216 Base-Backbone interact. energy: -0.107 local terms energy: -89.440680 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -285.911042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.911042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.911042 (E_RNA) where: Base-Base interactions energy: -194.830 where: short stacking energy: -77.810 Base-Backbone interact. energy: -0.598 local terms energy: -90.483600 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -274.736847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.736847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.736847 (E_RNA) where: Base-Base interactions energy: -190.504 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.292 local terms energy: -83.940856 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -175.055826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.055826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.055826 (E_RNA) where: Base-Base interactions energy: -117.789 where: short stacking energy: -56.225 Base-Backbone interact. energy: -0.186 local terms energy: -57.081114 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -96.525632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.525632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.525632 (E_RNA) where: Base-Base interactions energy: -42.168 where: short stacking energy: -42.168 Base-Backbone interact. energy: 0.751 local terms energy: -55.108866 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -97.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.134682 (E_RNA) where: Base-Base interactions energy: -53.639 where: short stacking energy: -23.475 Base-Backbone interact. energy: 0.697 local terms energy: -44.192322 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: 3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -87.738716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.738716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.738716 (E_RNA) where: Base-Base interactions energy: -40.249 where: short stacking energy: -27.732 Base-Backbone interact. energy: -0.257 local terms energy: -47.232716 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -2.966 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -309.562068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.562068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.562068 (E_RNA) where: Base-Base interactions energy: -215.063 where: short stacking energy: -90.326 Base-Backbone interact. energy: 0.881 local terms energy: -95.380509 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -28.687 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -289.625909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.625909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.625909 (E_RNA) where: Base-Base interactions energy: -194.642 where: short stacking energy: -82.503 Base-Backbone interact. energy: -0.008 local terms energy: -94.975571 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -26.833 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: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -300.798067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.798067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.798067 (E_RNA) where: Base-Base interactions energy: -209.852 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.317 local terms energy: -90.629423 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -27.225 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -288.338464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.338464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.338464 (E_RNA) where: Base-Base interactions energy: -192.915 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.427 local terms energy: -94.996601 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -281.670713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.670713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.670713 (E_RNA) where: Base-Base interactions energy: -189.983 where: short stacking energy: -80.194 Base-Backbone interact. energy: -0.039 local terms energy: -91.649569 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -28.877 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: 297 Temperature: 1.150000 Total energy: -274.526232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.526232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.526232 (E_RNA) where: Base-Base interactions energy: -188.853 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.109 local terms energy: -85.564469 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -190.439265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.439265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.439265 (E_RNA) where: Base-Base interactions energy: -127.093 where: short stacking energy: -55.141 Base-Backbone interact. energy: -0.056 local terms energy: -63.289427 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -0.123 tors. eta vs tors. theta energy: -13.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -111.507346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.507346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.507346 (E_RNA) where: Base-Base interactions energy: -37.370 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.263 local terms energy: -73.873802 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -94.177934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.177934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.177934 (E_RNA) where: Base-Base interactions energy: -32.307 where: short stacking energy: -32.307 Base-Backbone interact. energy: -0.106 local terms energy: -61.764946 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -106.583108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.583108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.583108 (E_RNA) where: Base-Base interactions energy: -38.066 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.291 local terms energy: -68.225958 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -12.724 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: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -310.150820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.150820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.150820 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -86.913 Base-Backbone interact. energy: -0.103 local terms energy: -93.687480 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -304.425403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.425403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.425403 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -84.222 Base-Backbone interact. energy: -0.062 local terms energy: -99.997388 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -292.630567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.630567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.630567 (E_RNA) where: Base-Base interactions energy: -201.819 where: short stacking energy: -76.901 Base-Backbone interact. energy: -0.102 local terms energy: -90.709253 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -294.288065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.288065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.288065 (E_RNA) where: Base-Base interactions energy: -206.088 where: short stacking energy: -85.771 Base-Backbone interact. energy: 0.073 local terms energy: -88.272988 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -25.179 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -303.664105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.664105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.664105 (E_RNA) where: Base-Base interactions energy: -212.017 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.129 local terms energy: -91.518119 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -25.817 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -275.630360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.630360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.630360 (E_RNA) where: Base-Base interactions energy: -192.819 where: short stacking energy: -89.848 Base-Backbone interact. energy: 0.005 local terms energy: -82.815661 where: bonds (distance) C4'-P energy: -9.381 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -105.560303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.560303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.560303 (E_RNA) where: Base-Base interactions energy: -35.908 where: short stacking energy: -28.765 Base-Backbone interact. energy: -0.130 local terms energy: -69.522137 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -208.269821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.269821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.269821 (E_RNA) where: Base-Base interactions energy: -132.385 where: short stacking energy: -57.764 Base-Backbone interact. energy: -0.182 local terms energy: -75.703095 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -91.826885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.826885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.826885 (E_RNA) where: Base-Base interactions energy: -34.358 where: short stacking energy: -34.358 Base-Backbone interact. energy: -0.071 local terms energy: -57.398411 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -109.443302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.443302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.443302 (E_RNA) where: Base-Base interactions energy: -49.523 where: short stacking energy: -28.249 Base-Backbone interact. energy: -0.136 local terms energy: -59.784332 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -5.300 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -306.094300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.094300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.094300 (E_RNA) where: Base-Base interactions energy: -208.066 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.113 local terms energy: -97.915410 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -26.714 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -295.030232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.030232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.030232 (E_RNA) where: Base-Base interactions energy: -200.304 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.033 local terms energy: -94.693197 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -292.917833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.917833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.917833 (E_RNA) where: Base-Base interactions energy: -209.455 where: short stacking energy: -83.853 Base-Backbone interact. energy: -0.010 local terms energy: -83.452301 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -21.529 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -289.718475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.718475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.718475 (E_RNA) where: Base-Base interactions energy: -193.391 where: short stacking energy: -84.195 Base-Backbone interact. energy: -0.221 local terms energy: -96.106484 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -286.675028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.675028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.675028 (E_RNA) where: Base-Base interactions energy: -199.355 where: short stacking energy: -77.762 Base-Backbone interact. energy: -0.010 local terms energy: -87.309877 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -287.231226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.231226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.231226 (E_RNA) where: Base-Base interactions energy: -201.161 where: short stacking energy: -83.592 Base-Backbone interact. energy: -0.012 local terms energy: -86.058317 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -133.956250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.956250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.956250 (E_RNA) where: Base-Base interactions energy: -75.193 where: short stacking energy: -38.214 Base-Backbone interact. energy: -0.089 local terms energy: -58.674473 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -223.364522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.364522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.364522 (E_RNA) where: Base-Base interactions energy: -154.781 where: short stacking energy: -64.615 Base-Backbone interact. energy: -0.221 local terms energy: -68.362420 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -18.649 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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -101.467843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.467843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.467843 (E_RNA) where: Base-Base interactions energy: -43.952 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.417 local terms energy: -57.098210 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -124.380080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.380080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.380080 (E_RNA) where: Base-Base interactions energy: -72.383 where: short stacking energy: -33.045 Base-Backbone interact. energy: -0.270 local terms energy: -51.727055 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -308.972043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.972043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.972043 (E_RNA) where: Base-Base interactions energy: -216.157 where: short stacking energy: -95.223 Base-Backbone interact. energy: -0.098 local terms energy: -92.716960 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -27.251 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: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -304.322612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.322612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.322612 (E_RNA) where: Base-Base interactions energy: -210.028 where: short stacking energy: -87.382 Base-Backbone interact. energy: -0.001 local terms energy: -94.294495 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -290.171597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.171597 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.005 local terms energy: -87.294804 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -293.653691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.653691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.653691 (E_RNA) where: Base-Base interactions energy: -208.227 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.036 local terms energy: -85.390491 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -11.378 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -293.343963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.343963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.343963 (E_RNA) where: Base-Base interactions energy: -200.578 where: short stacking energy: -85.653 Base-Backbone interact. energy: -0.130 local terms energy: -92.635726 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -263.945934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.945934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.945934 (E_RNA) where: Base-Base interactions energy: -181.254 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.108 local terms energy: -82.583685 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -213.397685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.397685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.397685 (E_RNA) where: Base-Base interactions energy: -136.642 where: short stacking energy: -54.210 Base-Backbone interact. energy: -0.140 local terms energy: -76.615862 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -12.566 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -112.783085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.783085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.783085 (E_RNA) where: Base-Base interactions energy: -54.144 where: short stacking energy: -33.706 Base-Backbone interact. energy: -0.716 local terms energy: -57.922353 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -131.565885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.565885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.565885 (E_RNA) where: Base-Base interactions energy: -72.767 where: short stacking energy: -41.480 Base-Backbone interact. energy: 0.023 local terms energy: -58.821350 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -84.700834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.700834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.700834 (E_RNA) where: Base-Base interactions energy: -28.840 where: short stacking energy: -17.463 Base-Backbone interact. energy: -0.396 local terms energy: -55.464865 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -311.298760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.298760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.298760 (E_RNA) where: Base-Base interactions energy: -210.634 where: short stacking energy: -82.906 Base-Backbone interact. energy: -0.266 local terms energy: -100.399013 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -302.749815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.749815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.749815 (E_RNA) where: Base-Base interactions energy: -205.815 where: short stacking energy: -82.478 Base-Backbone interact. energy: -0.158 local terms energy: -96.776354 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -296.045798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.045798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.045798 (E_RNA) where: Base-Base interactions energy: -193.854 where: short stacking energy: -93.396 Base-Backbone interact. energy: -0.113 local terms energy: -102.078171 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -28.994 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: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -296.528860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.528860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.528860 (E_RNA) where: Base-Base interactions energy: -207.594 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.001 local terms energy: -88.933769 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -284.438827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.438827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.438827 (E_RNA) where: Base-Base interactions energy: -187.430 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.100 local terms energy: -96.908852 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -24.327 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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -206.560684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.560684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.560684 (E_RNA) where: Base-Base interactions energy: -128.510 where: short stacking energy: -65.529 Base-Backbone interact. energy: -0.061 local terms energy: -77.988860 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -253.064970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.064970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.064970 (E_RNA) where: Base-Base interactions energy: -183.751 where: short stacking energy: -71.340 Base-Backbone interact. energy: 1.289 local terms energy: -70.602998 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -19.950 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: 301 Temperature: 1.250000 Total energy: -135.276428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.276428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.276428 (E_RNA) where: Base-Base interactions energy: -77.947 where: short stacking energy: -38.464 Base-Backbone interact. energy: -0.545 local terms energy: -56.783866 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -97.025146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.025146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.025146 (E_RNA) where: Base-Base interactions energy: -34.777 where: short stacking energy: -33.699 Base-Backbone interact. energy: 0.660 local terms energy: -62.908159 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -93.992123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.992123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.992123 (E_RNA) where: Base-Base interactions energy: -35.192 where: short stacking energy: -34.443 Base-Backbone interact. energy: -0.306 local terms energy: -58.494052 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -6.718 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: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -303.825206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.825206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.825206 (E_RNA) where: Base-Base interactions energy: -214.621 where: short stacking energy: -86.036 Base-Backbone interact. energy: -0.076 local terms energy: -89.127883 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -291.697927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.697927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.697927 (E_RNA) where: Base-Base interactions energy: -201.813 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.001 local terms energy: -89.884292 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -301.550608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.550608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.550608 (E_RNA) where: Base-Base interactions energy: -210.008 where: short stacking energy: -87.193 Base-Backbone interact. energy: -0.003 local terms energy: -91.539391 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -280.668436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.668436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.668436 (E_RNA) where: Base-Base interactions energy: -203.397 where: short stacking energy: -72.540 Base-Backbone interact. energy: -0.143 local terms energy: -77.128025 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -18.460 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -255.063954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.063954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.063954 (E_RNA) where: Base-Base interactions energy: -169.902 where: short stacking energy: -74.769 Base-Backbone interact. energy: -0.035 local terms energy: -85.126991 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -202.780828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.780828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.780828 (E_RNA) where: Base-Base interactions energy: -133.675 where: short stacking energy: -69.757 Base-Backbone interact. energy: -0.074 local terms energy: -69.032081 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -14.702 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -246.133986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.133986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.133986 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -67.617 Base-Backbone interact. energy: 0.016 local terms energy: -76.379477 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -140.098770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.098770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.098770 (E_RNA) where: Base-Base interactions energy: -78.103 where: short stacking energy: -41.293 Base-Backbone interact. energy: -0.188 local terms energy: -61.808626 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -5.096 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -102.396485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.396485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.396485 (E_RNA) where: Base-Base interactions energy: -48.703 where: short stacking energy: -24.963 Base-Backbone interact. energy: -0.203 local terms energy: -53.490808 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -10.330 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -85.535850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.535850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.535850 (E_RNA) where: Base-Base interactions energy: -29.765 where: short stacking energy: -29.765 Base-Backbone interact. energy: -0.339 local terms energy: -55.431874 where: bonds (distance) C4'-P energy: -9.496 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -12.110 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -300.948253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.948253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.948253 (E_RNA) where: Base-Base interactions energy: -203.435 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.467 local terms energy: -97.045681 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -306.831670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.831670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.831670 (E_RNA) where: Base-Base interactions energy: -213.072 where: short stacking energy: -87.055 Base-Backbone interact. energy: -0.029 local terms energy: -93.731081 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -294.509835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.509835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.509835 (E_RNA) where: Base-Base interactions energy: -205.890 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.059 local terms energy: -88.560980 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -287.002302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.002302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.002302 (E_RNA) where: Base-Base interactions energy: -196.720 where: short stacking energy: -84.311 Base-Backbone interact. energy: -0.118 local terms energy: -90.164540 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -258.275161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.275161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.275161 (E_RNA) where: Base-Base interactions energy: -175.554 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.174 local terms energy: -82.546863 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -231.276070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.276070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.276070 (E_RNA) where: Base-Base interactions energy: -150.539 where: short stacking energy: -50.822 Base-Backbone interact. energy: 2.979 local terms energy: -83.716306 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -19.454 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: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -179.700803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.700803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.700803 (E_RNA) where: Base-Base interactions energy: -114.497 where: short stacking energy: -54.394 Base-Backbone interact. energy: -0.195 local terms energy: -65.008491 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -11.356 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -14.034 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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -115.513964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.513964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.513964 (E_RNA) where: Base-Base interactions energy: -56.254 where: short stacking energy: -31.501 Base-Backbone interact. energy: 0.824 local terms energy: -60.083302 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -92.279800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.279800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.279800 (E_RNA) where: Base-Base interactions energy: -36.954 where: short stacking energy: -28.963 Base-Backbone interact. energy: -0.289 local terms energy: -55.036913 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -90.298171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.298171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.298171 (E_RNA) where: Base-Base interactions energy: -27.147 where: short stacking energy: -23.641 Base-Backbone interact. energy: -1.241 local terms energy: -61.909814 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -13.514 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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -312.208004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.208004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.208004 (E_RNA) where: Base-Base interactions energy: -210.440 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.002 local terms energy: -101.766605 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -304.220640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.220640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.220640 (E_RNA) where: Base-Base interactions energy: -205.898 where: short stacking energy: -83.020 Base-Backbone interact. energy: -0.210 local terms energy: -98.112737 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -26.634 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -297.073483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.073483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.073483 (E_RNA) where: Base-Base interactions energy: -201.533 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.036 local terms energy: -95.504306 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -296.272677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.272677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.272677 (E_RNA) where: Base-Base interactions energy: -204.031 where: short stacking energy: -84.564 Base-Backbone interact. energy: -0.001 local terms energy: -92.240753 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -249.261435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.261435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.261435 (E_RNA) where: Base-Base interactions energy: -171.826 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.182 local terms energy: -77.253888 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -269.105075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.105075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.105075 (E_RNA) where: Base-Base interactions energy: -186.329 where: short stacking energy: -72.441 Base-Backbone interact. energy: -0.011 local terms energy: -82.764470 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -183.826700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.826700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.826700 (E_RNA) where: Base-Base interactions energy: -109.988 where: short stacking energy: -50.836 Base-Backbone interact. energy: -0.056 local terms energy: -73.782860 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -103.680595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.680595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.680595 (E_RNA) where: Base-Base interactions energy: -41.148 where: short stacking energy: -39.264 Base-Backbone interact. energy: 0.386 local terms energy: -62.918252 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -89.098620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.098620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.098620 (E_RNA) where: Base-Base interactions energy: -45.027 where: short stacking energy: -33.465 Base-Backbone interact. energy: 0.664 local terms energy: -44.735425 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -5.760 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -87.400356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.400356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.400356 (E_RNA) where: Base-Base interactions energy: -32.670 where: short stacking energy: -26.035 Base-Backbone interact. energy: -0.237 local terms energy: -54.493385 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -5.216 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -305.506871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.506871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.506871 (E_RNA) where: Base-Base interactions energy: -207.184 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.103 local terms energy: -98.219930 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -297.351252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.351252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.351252 (E_RNA) where: Base-Base interactions energy: -201.600 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.077 local terms energy: -95.674429 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -26.601 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -304.815005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.815005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.815005 (E_RNA) where: Base-Base interactions energy: -207.448 where: short stacking energy: -87.714 Base-Backbone interact. energy: -0.022 local terms energy: -97.344727 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -289.111269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.111269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.111269 (E_RNA) where: Base-Base interactions energy: -196.730 where: short stacking energy: -75.917 Base-Backbone interact. energy: -0.166 local terms energy: -92.215259 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -257.673999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.673999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.673999 (E_RNA) where: Base-Base interactions energy: -167.870 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.024 local terms energy: -89.779917 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -201.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.525983 (E_RNA) where: Base-Base interactions energy: -132.301 where: short stacking energy: -48.545 Base-Backbone interact. energy: 0.351 local terms energy: -69.575958 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -278.495799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.495799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.495799 (E_RNA) where: Base-Base interactions energy: -192.599 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.179 local terms energy: -85.717828 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -110.653140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.653140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.653140 (E_RNA) where: Base-Base interactions energy: -53.971 where: short stacking energy: -21.427 Base-Backbone interact. energy: -0.390 local terms energy: -56.292489 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: 1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -90.222599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.222599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.222599 (E_RNA) where: Base-Base interactions energy: -34.487 where: short stacking energy: -28.821 Base-Backbone interact. energy: -0.374 local terms energy: -55.361691 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -101.667675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.667675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.667675 (E_RNA) where: Base-Base interactions energy: -50.243 where: short stacking energy: -29.985 Base-Backbone interact. energy: -0.116 local terms energy: -51.308933 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: 1.349 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -306.483364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.483364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.483364 (E_RNA) where: Base-Base interactions energy: -203.916 where: short stacking energy: -84.264 Base-Backbone interact. energy: -0.081 local terms energy: -102.486335 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -303.207489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.207489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207489 (E_RNA) where: Base-Base interactions energy: -209.883 where: short stacking energy: -81.014 Base-Backbone interact. energy: -0.001 local terms energy: -93.322974 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -26.525 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -297.514756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.514756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.514756 (E_RNA) where: Base-Base interactions energy: -215.644 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.146 local terms energy: -81.724647 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -291.754712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.754712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.754712 (E_RNA) where: Base-Base interactions energy: -200.869 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.096 local terms energy: -90.789961 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -250.126994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.126994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.126994 (E_RNA) where: Base-Base interactions energy: -167.207 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.006 local terms energy: -82.914611 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -222.112523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.112523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.112523 (E_RNA) where: Base-Base interactions energy: -145.832 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.331 local terms energy: -75.949650 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -14.079 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -272.718637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.718637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.718637 (E_RNA) where: Base-Base interactions energy: -189.176 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.490 local terms energy: -83.052124 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -116.870331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.870331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.870331 (E_RNA) where: Base-Base interactions energy: -48.699 where: short stacking energy: -30.019 Base-Backbone interact. energy: -0.466 local terms energy: -67.705347 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -9.887 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -3.729 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: 306 Temperature: 1.300000 Total energy: -95.131820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.131820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.131820 (E_RNA) where: Base-Base interactions energy: -38.233 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.688 local terms energy: -56.210291 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: 4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -100.464882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.464882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.464882 (E_RNA) where: Base-Base interactions energy: -47.373 where: short stacking energy: -29.560 Base-Backbone interact. energy: -0.375 local terms energy: -52.716399 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -10.016 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: 307 Temperature: 0.900000 Total energy: -304.210479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.210479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.210479 (E_RNA) where: Base-Base interactions energy: -209.061 where: short stacking energy: -84.899 Base-Backbone interact. energy: 0.671 local terms energy: -95.820539 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -301.738008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.738008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.738008 (E_RNA) where: Base-Base interactions energy: -203.386 where: short stacking energy: -82.972 Base-Backbone interact. energy: -0.002 local terms energy: -98.350500 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -292.102537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.102537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.102537 (E_RNA) where: Base-Base interactions energy: -200.707 where: short stacking energy: -78.947 Base-Backbone interact. energy: -0.009 local terms energy: -91.385831 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -296.589723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.589723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.589723 (E_RNA) where: Base-Base interactions energy: -204.017 where: short stacking energy: -79.141 Base-Backbone interact. energy: -0.007 local terms energy: -92.565655 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -247.064673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.064673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.064673 (E_RNA) where: Base-Base interactions energy: -160.860 where: short stacking energy: -69.670 Base-Backbone interact. energy: 0.005 local terms energy: -86.210185 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -17.891 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -278.278482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.278482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.278482 (E_RNA) where: Base-Base interactions energy: -196.790 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.000 local terms energy: -81.488257 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -228.586341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.586341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.586341 (E_RNA) where: Base-Base interactions energy: -153.264 where: short stacking energy: -50.041 Base-Backbone interact. energy: -0.517 local terms energy: -74.805649 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -16.255 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -131.115898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.115898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.115898 (E_RNA) where: Base-Base interactions energy: -62.656 where: short stacking energy: -36.775 Base-Backbone interact. energy: 0.516 local terms energy: -68.976473 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -95.800620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.800620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.800620 (E_RNA) where: Base-Base interactions energy: -29.532 where: short stacking energy: -22.441 Base-Backbone interact. energy: -0.496 local terms energy: -65.772001 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -100.200374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.200374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.200374 (E_RNA) where: Base-Base interactions energy: -44.262 where: short stacking energy: -24.400 Base-Backbone interact. energy: -0.705 local terms energy: -55.233041 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -302.961437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.961437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.961437 (E_RNA) where: Base-Base interactions energy: -206.199 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.097 local terms energy: -96.665524 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -302.098949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.098949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.098949 (E_RNA) where: Base-Base interactions energy: -203.943 where: short stacking energy: -81.673 Base-Backbone interact. energy: -0.006 local terms energy: -98.150244 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -297.270644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.270644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.270644 (E_RNA) where: Base-Base interactions energy: -201.138 where: short stacking energy: -77.765 Base-Backbone interact. energy: -0.083 local terms energy: -96.049710 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -295.660718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.660718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.660718 (E_RNA) where: Base-Base interactions energy: -196.206 where: short stacking energy: -81.803 Base-Backbone interact. energy: -0.004 local terms energy: -99.451079 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -27.376 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -289.367779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.367779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.367779 (E_RNA) where: Base-Base interactions energy: -199.338 where: short stacking energy: -84.265 Base-Backbone interact. energy: 0.023 local terms energy: -90.053068 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -9.981 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -238.721620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.721620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.721620 (E_RNA) where: Base-Base interactions energy: -161.990 where: short stacking energy: -77.525 Base-Backbone interact. energy: 0.096 local terms energy: -76.827117 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -247.489917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.489917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.489917 (E_RNA) where: Base-Base interactions energy: -165.326 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.029 local terms energy: -82.134397 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -18.171 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -105.470626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.470626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.470626 (E_RNA) where: Base-Base interactions energy: -45.615 where: short stacking energy: -34.409 Base-Backbone interact. energy: -0.142 local terms energy: -59.713921 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -88.810599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.810599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.810599 (E_RNA) where: Base-Base interactions energy: -35.137 where: short stacking energy: -35.137 Base-Backbone interact. energy: 1.174 local terms energy: -54.847531 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -119.421122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.421122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.421122 (E_RNA) where: Base-Base interactions energy: -55.286 where: short stacking energy: -28.593 Base-Backbone interact. energy: -0.286 local terms energy: -63.849043 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -5.058 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: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -312.498039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.498039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.498039 (E_RNA) where: Base-Base interactions energy: -214.222 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.015 local terms energy: -98.260350 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -28.856 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -305.791969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.791969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.791969 (E_RNA) where: Base-Base interactions energy: -208.570 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.304 local terms energy: -96.917939 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -293.650369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.650369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.650369 (E_RNA) where: Base-Base interactions energy: -195.261 where: short stacking energy: -84.184 Base-Backbone interact. energy: -0.015 local terms energy: -98.374906 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -298.633609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.633609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.633609 (E_RNA) where: Base-Base interactions energy: -200.055 where: short stacking energy: -79.150 Base-Backbone interact. energy: -0.006 local terms energy: -98.572925 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -282.385447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.385447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.385447 (E_RNA) where: Base-Base interactions energy: -188.397 where: short stacking energy: -81.375 Base-Backbone interact. energy: -0.623 local terms energy: -93.364894 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -229.706871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.706871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.706871 (E_RNA) where: Base-Base interactions energy: -148.086 where: short stacking energy: -65.634 Base-Backbone interact. energy: -0.278 local terms energy: -81.342463 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -223.569069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.569069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.569069 (E_RNA) where: Base-Base interactions energy: -148.244 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.006 local terms energy: -75.319726 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -22.238 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: 309 Temperature: 1.250000 Total energy: -107.980933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.980933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.980933 (E_RNA) where: Base-Base interactions energy: -43.954 where: short stacking energy: -28.506 Base-Backbone interact. energy: -0.602 local terms energy: -63.424770 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -11.778 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -103.744759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.744759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.744759 (E_RNA) where: Base-Base interactions energy: -50.471 where: short stacking energy: -28.182 Base-Backbone interact. energy: -1.818 local terms energy: -51.455918 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: 1.514 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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -85.276528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.276528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.276528 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -30.887 Base-Backbone interact. energy: -0.187 local terms energy: -54.203297 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -9.892 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -307.154409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.154409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.154409 (E_RNA) where: Base-Base interactions energy: -206.217 where: short stacking energy: -84.100 Base-Backbone interact. energy: 0.095 local terms energy: -101.031786 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -311.033740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.033740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.033740 (E_RNA) where: Base-Base interactions energy: -214.723 where: short stacking energy: -91.342 Base-Backbone interact. energy: 0.182 local terms energy: -96.493474 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -295.024683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.024683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.024683 (E_RNA) where: Base-Base interactions energy: -196.228 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.638 local terms energy: -98.158392 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -30.188 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: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -291.726754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.726754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.726754 (E_RNA) where: Base-Base interactions energy: -189.552 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.238 local terms energy: -101.936798 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -280.306754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.306754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.306754 (E_RNA) where: Base-Base interactions energy: -195.595 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.003 local terms energy: -84.708696 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -286.751340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.751340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.751340 (E_RNA) where: Base-Base interactions energy: -190.177 where: short stacking energy: -78.105 Base-Backbone interact. energy: -0.115 local terms energy: -96.459987 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -230.888764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.888764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.888764 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -69.263 Base-Backbone interact. energy: -0.080 local terms energy: -80.360239 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -104.180887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.180887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.180887 (E_RNA) where: Base-Base interactions energy: -41.757 where: short stacking energy: -27.505 Base-Backbone interact. energy: -0.711 local terms energy: -61.713565 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -83.687702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.687702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.687702 (E_RNA) where: Base-Base interactions energy: -27.181 where: short stacking energy: -27.181 Base-Backbone interact. energy: -0.605 local terms energy: -55.901716 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -5.188 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -105.773297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.773297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.773297 (E_RNA) where: Base-Base interactions energy: -47.638 where: short stacking energy: -37.466 Base-Backbone interact. energy: -0.109 local terms energy: -58.026308 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -305.005419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.005419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.005419 (E_RNA) where: Base-Base interactions energy: -203.618 where: short stacking energy: -84.778 Base-Backbone interact. energy: -0.027 local terms energy: -101.360632 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -28.897 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -302.283176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.283176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.283176 (E_RNA) where: Base-Base interactions energy: -205.943 where: short stacking energy: -84.893 Base-Backbone interact. energy: -0.243 local terms energy: -96.096510 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -296.933596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.933596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.933596 (E_RNA) where: Base-Base interactions energy: -207.195 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.067 local terms energy: -89.671702 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -295.126426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.126426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.126426 (E_RNA) where: Base-Base interactions energy: -205.450 where: short stacking energy: -86.734 Base-Backbone interact. energy: -0.231 local terms energy: -89.445073 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -294.452876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.452876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.452876 (E_RNA) where: Base-Base interactions energy: -206.501 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.007 local terms energy: -87.944997 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -284.294624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.294624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.294624 (E_RNA) where: Base-Base interactions energy: -198.664 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.001 local terms energy: -85.630257 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -267.553614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.553614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.553614 (E_RNA) where: Base-Base interactions energy: -180.053 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.003 local terms energy: -87.498524 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -114.277252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.277252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.277252 (E_RNA) where: Base-Base interactions energy: -52.847 where: short stacking energy: -30.120 Base-Backbone interact. energy: 0.181 local terms energy: -61.610812 where: bonds (distance) C4'-P energy: -9.170 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -125.576535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.576535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.576535 (E_RNA) where: Base-Base interactions energy: -66.847 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.319 local terms energy: -58.410753 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -90.519142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.519142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.519142 (E_RNA) where: Base-Base interactions energy: -28.612 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.763 local terms energy: -61.143853 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -309.964024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.964024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.964024 (E_RNA) where: Base-Base interactions energy: -212.224 where: short stacking energy: -92.209 Base-Backbone interact. energy: -0.454 local terms energy: -97.285924 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -299.302606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.302606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.302606 (E_RNA) where: Base-Base interactions energy: -199.347 where: short stacking energy: -87.179 Base-Backbone interact. energy: -0.002 local terms energy: -99.953011 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -300.330528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.330528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.330528 (E_RNA) where: Base-Base interactions energy: -203.094 where: short stacking energy: -78.953 Base-Backbone interact. energy: -0.011 local terms energy: -97.225491 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -294.804541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.804541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.804541 (E_RNA) where: Base-Base interactions energy: -202.478 where: short stacking energy: -83.302 Base-Backbone interact. energy: -0.094 local terms energy: -92.232821 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -27.045 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -282.133309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.133309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.133309 (E_RNA) where: Base-Base interactions energy: -201.441 where: short stacking energy: -89.776 Base-Backbone interact. energy: -0.009 local terms energy: -80.683277 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -9.158 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -299.265989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.265989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.265989 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -76.293 Base-Backbone interact. energy: -0.701 local terms energy: -93.926501 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -268.690075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.690075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.690075 (E_RNA) where: Base-Base interactions energy: -191.812 where: short stacking energy: -74.770 Base-Backbone interact. energy: 0.159 local terms energy: -77.036665 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -8.595 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -109.983851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.983851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.983851 (E_RNA) where: Base-Base interactions energy: -55.263 where: short stacking energy: -37.138 Base-Backbone interact. energy: -0.317 local terms energy: -54.404038 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -106.659006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.659006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.659006 (E_RNA) where: Base-Base interactions energy: -35.395 where: short stacking energy: -34.146 Base-Backbone interact. energy: -0.354 local terms energy: -70.909247 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -3.868 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -89.018070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.018070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.018070 (E_RNA) where: Base-Base interactions energy: -34.535 where: short stacking energy: -31.166 Base-Backbone interact. energy: -0.334 local terms energy: -54.149241 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -302.243877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.243877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.243877 (E_RNA) where: Base-Base interactions energy: -208.953 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.165 local terms energy: -93.125569 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -301.288297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.288297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.288297 (E_RNA) where: Base-Base interactions energy: -214.299 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.005 local terms energy: -86.985159 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -26.597 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -295.156386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.156386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.156386 (E_RNA) where: Base-Base interactions energy: -204.893 where: short stacking energy: -80.715 Base-Backbone interact. energy: -0.095 local terms energy: -90.168236 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -27.165 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -289.238713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.238713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.238713 (E_RNA) where: Base-Base interactions energy: -196.445 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.028 local terms energy: -92.765927 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -285.170970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.170970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.170970 (E_RNA) where: Base-Base interactions energy: -200.774 where: short stacking energy: -82.614 Base-Backbone interact. energy: 0.268 local terms energy: -84.665303 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -283.064883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.064883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.064883 (E_RNA) where: Base-Base interactions energy: -198.959 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.387 local terms energy: -83.719541 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -276.340861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.340861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.340861 (E_RNA) where: Base-Base interactions energy: -189.328 where: short stacking energy: -76.055 Base-Backbone interact. energy: -0.118 local terms energy: -86.894257 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -97.286511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.286511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.286511 (E_RNA) where: Base-Base interactions energy: -34.535 where: short stacking energy: -32.449 Base-Backbone interact. energy: 0.010 local terms energy: -62.761668 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -134.833447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.833447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.833447 (E_RNA) where: Base-Base interactions energy: -68.293 where: short stacking energy: -26.967 Base-Backbone interact. energy: 3.836 local terms energy: -70.376682 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -0.571 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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -92.293807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.293807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.293807 (E_RNA) where: Base-Base interactions energy: -30.457 where: short stacking energy: -30.457 Base-Backbone interact. energy: -0.134 local terms energy: -61.703126 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -305.494196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.494196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.494196 (E_RNA) where: Base-Base interactions energy: -209.603 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.003 local terms energy: -95.887744 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -295.419852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.419852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.419852 (E_RNA) where: Base-Base interactions energy: -205.949 where: short stacking energy: -84.112 Base-Backbone interact. energy: 0.122 local terms energy: -89.592330 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -26.435 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -300.543555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.543555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.543555 (E_RNA) where: Base-Base interactions energy: -199.254 where: short stacking energy: -84.725 Base-Backbone interact. energy: -0.086 local terms energy: -101.203208 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -280.642898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.642898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.642898 (E_RNA) where: Base-Base interactions energy: -184.783 where: short stacking energy: -74.486 Base-Backbone interact. energy: -0.001 local terms energy: -95.858028 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -285.197323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.197323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.197323 (E_RNA) where: Base-Base interactions energy: -198.009 where: short stacking energy: -79.100 Base-Backbone interact. energy: -0.050 local terms energy: -87.138176 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -22.793 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: 314 Temperature: 1.150000 Total energy: -270.126822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.126822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.126822 (E_RNA) where: Base-Base interactions energy: -189.120 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.713 local terms energy: -80.294072 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -275.240763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.240763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.240763 (E_RNA) where: Base-Base interactions energy: -195.998 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.017 local terms energy: -79.225966 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -107.905112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.905112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.905112 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -31.828 Base-Backbone interact. energy: -0.897 local terms energy: -61.662191 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -8.212 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -125.140955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.140955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.140955 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -37.385 Base-Backbone interact. energy: -0.208 local terms energy: -60.364423 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -90.909109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.909109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.909109 (E_RNA) where: Base-Base interactions energy: -34.053 where: short stacking energy: -31.204 Base-Backbone interact. energy: -0.721 local terms energy: -56.135090 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -6.851 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -304.233128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.233128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.233128 (E_RNA) where: Base-Base interactions energy: -206.168 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.141 local terms energy: -97.924357 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -28.899 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: 315 Temperature: 0.950000 Total energy: -309.307712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.307712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.307712 (E_RNA) where: Base-Base interactions energy: -213.049 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.066 local terms energy: -96.192566 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -28.868 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: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -301.962943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.962943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.962943 (E_RNA) where: Base-Base interactions energy: -208.788 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.065 local terms energy: -93.110149 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -27.755 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -289.402604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.402604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.402604 (E_RNA) where: Base-Base interactions energy: -190.340 where: short stacking energy: -78.893 Base-Backbone interact. energy: -0.244 local terms energy: -98.818731 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -299.354570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.354570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.354570 (E_RNA) where: Base-Base interactions energy: -208.729 where: short stacking energy: -84.500 Base-Backbone interact. energy: 0.482 local terms energy: -91.107247 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -26.719 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -283.876599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.876599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.876599 (E_RNA) where: Base-Base interactions energy: -189.348 where: short stacking energy: -83.082 Base-Backbone interact. energy: 0.350 local terms energy: -94.878304 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -27.792 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -277.425110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.425110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.425110 (E_RNA) where: Base-Base interactions energy: -190.931 where: short stacking energy: -78.670 Base-Backbone interact. energy: -0.023 local terms energy: -86.471529 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -99.144667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.144667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.144667 (E_RNA) where: Base-Base interactions energy: -42.546 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.359 local terms energy: -56.239611 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -6.546 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: 315 Temperature: 1.300000 Total energy: -90.668276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.668276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.668276 (E_RNA) where: Base-Base interactions energy: -37.273 where: short stacking energy: -31.666 Base-Backbone interact. energy: -0.102 local terms energy: -53.292889 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -93.647227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.647227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.647227 (E_RNA) where: Base-Base interactions energy: -39.251 where: short stacking energy: -17.228 Base-Backbone interact. energy: -1.036 local terms energy: -53.360222 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -305.268499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.268499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.268499 (E_RNA) where: Base-Base interactions energy: -213.936 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.001 local terms energy: -91.331832 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -23.862 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -291.722360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.722360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.722360 (E_RNA) where: Base-Base interactions energy: -206.482 where: short stacking energy: -86.111 Base-Backbone interact. energy: -0.641 local terms energy: -84.599559 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -302.278191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.278191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.278191 (E_RNA) where: Base-Base interactions energy: -212.226 where: short stacking energy: -86.911 Base-Backbone interact. energy: -0.122 local terms energy: -89.929790 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -290.286724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.286724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.286724 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.033 local terms energy: -90.792629 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -283.362134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.362134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.362134 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.001 local terms energy: -83.227900 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -25.324 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -284.364462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.364462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.364462 (E_RNA) where: Base-Base interactions energy: -201.420 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.084 local terms energy: -82.860554 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -26.400 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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -260.116311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.116311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.116311 (E_RNA) where: Base-Base interactions energy: -176.598 where: short stacking energy: -74.614 Base-Backbone interact. energy: -0.002 local terms energy: -83.516364 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -120.416395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.416395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.416395 (E_RNA) where: Base-Base interactions energy: -48.977 where: short stacking energy: -29.594 Base-Backbone interact. energy: -0.091 local terms energy: -71.348949 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -6.780 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -100.748932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.748932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.748932 (E_RNA) where: Base-Base interactions energy: -34.641 where: short stacking energy: -34.641 Base-Backbone interact. energy: -0.355 local terms energy: -65.753308 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -99.427043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.427043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.427043 (E_RNA) where: Base-Base interactions energy: -34.650 where: short stacking energy: -28.339 Base-Backbone interact. energy: -0.641 local terms energy: -64.135816 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -2.212 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: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -303.332102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.332102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.332102 (E_RNA) where: Base-Base interactions energy: -205.104 where: short stacking energy: -83.535 Base-Backbone interact. energy: -0.317 local terms energy: -97.910632 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -303.036805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.036805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.036805 (E_RNA) where: Base-Base interactions energy: -214.089 where: short stacking energy: -85.144 Base-Backbone interact. energy: 0.979 local terms energy: -89.926883 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -283.506763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.506763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.506763 (E_RNA) where: Base-Base interactions energy: -187.610 where: short stacking energy: -75.139 Base-Backbone interact. energy: -0.086 local terms energy: -95.810997 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -283.786909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.786909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.786909 (E_RNA) where: Base-Base interactions energy: -187.204 where: short stacking energy: -78.600 Base-Backbone interact. energy: -0.018 local terms energy: -96.565083 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -289.225546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.225546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.225546 (E_RNA) where: Base-Base interactions energy: -203.009 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.003 local terms energy: -86.213203 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -288.382017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.382017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.382017 (E_RNA) where: Base-Base interactions energy: -199.722 where: short stacking energy: -83.978 Base-Backbone interact. energy: -0.051 local terms energy: -88.609495 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -273.458442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.458442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.458442 (E_RNA) where: Base-Base interactions energy: -185.134 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.521 local terms energy: -87.803937 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -112.653939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.653939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.653939 (E_RNA) where: Base-Base interactions energy: -58.382 where: short stacking energy: -30.133 Base-Backbone interact. energy: -0.437 local terms energy: -53.835151 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -85.951345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.951345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.951345 (E_RNA) where: Base-Base interactions energy: -30.626 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.051 local terms energy: -55.274637 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -11.294 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: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -88.482233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.482233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.482233 (E_RNA) where: Base-Base interactions energy: -29.102 where: short stacking energy: -19.956 Base-Backbone interact. energy: 0.249 local terms energy: -59.629053 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -12.840 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: 318 Temperature: 0.900000 Total energy: -311.654420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.654420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.654420 (E_RNA) where: Base-Base interactions energy: -218.011 where: short stacking energy: -90.587 Base-Backbone interact. energy: -0.006 local terms energy: -93.637676 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -306.265810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.265810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.265810 (E_RNA) where: Base-Base interactions energy: -209.691 where: short stacking energy: -85.742 Base-Backbone interact. energy: -0.098 local terms energy: -96.477269 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -290.692300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.692300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.692300 (E_RNA) where: Base-Base interactions energy: -198.924 where: short stacking energy: -77.038 Base-Backbone interact. energy: -0.003 local terms energy: -91.765035 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -285.001592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.001592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.001592 (E_RNA) where: Base-Base interactions energy: -195.461 where: short stacking energy: -81.301 Base-Backbone interact. energy: -0.256 local terms energy: -89.285114 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -24.308 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -270.177635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.177635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.177635 (E_RNA) where: Base-Base interactions energy: -193.848 where: short stacking energy: -74.700 Base-Backbone interact. energy: 0.016 local terms energy: -76.345735 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -282.038894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.038894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.038894 (E_RNA) where: Base-Base interactions energy: -193.187 where: short stacking energy: -70.605 Base-Backbone interact. energy: -0.930 local terms energy: -87.922115 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -24.779 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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -272.952050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.952050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.952050 (E_RNA) where: Base-Base interactions energy: -186.225 where: short stacking energy: -69.425 Base-Backbone interact. energy: -0.308 local terms energy: -86.418553 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -116.900892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.900892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.900892 (E_RNA) where: Base-Base interactions energy: -53.861 where: short stacking energy: -28.738 Base-Backbone interact. energy: -0.150 local terms energy: -62.889216 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -5.681 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -96.907618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.907618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.907618 (E_RNA) where: Base-Base interactions energy: -36.457 where: short stacking energy: -23.327 Base-Backbone interact. energy: -0.846 local terms energy: -59.604752 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -100.997885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.997885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.997885 (E_RNA) where: Base-Base interactions energy: -55.374 where: short stacking energy: -35.316 Base-Backbone interact. energy: -0.778 local terms energy: -44.846126 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -3.525 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -1.181 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -307.866081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.866081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.866081 (E_RNA) where: Base-Base interactions energy: -212.553 where: short stacking energy: -84.733 Base-Backbone interact. energy: -0.466 local terms energy: -94.846914 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -26.219 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -296.122788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.122788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.122788 (E_RNA) where: Base-Base interactions energy: -207.704 where: short stacking energy: -86.266 Base-Backbone interact. energy: -0.136 local terms energy: -88.282223 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -304.597727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.597727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.597727 (E_RNA) where: Base-Base interactions energy: -206.915 where: short stacking energy: -89.170 Base-Backbone interact. energy: -0.749 local terms energy: -96.933989 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -289.901154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.901154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.901154 (E_RNA) where: Base-Base interactions energy: -204.551 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.005 local terms energy: -85.345229 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -11.422 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -285.184740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.184740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.184740 (E_RNA) where: Base-Base interactions energy: -199.075 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.464 local terms energy: -85.645815 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -281.598721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.598721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.598721 (E_RNA) where: Base-Base interactions energy: -201.180 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.018 local terms energy: -80.400809 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -8.126 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -24.995 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -273.926825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.926825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.926825 (E_RNA) where: Base-Base interactions energy: -190.839 where: short stacking energy: -74.324 Base-Backbone interact. energy: -1.797 local terms energy: -81.290689 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -130.248261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.248261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.248261 (E_RNA) where: Base-Base interactions energy: -67.893 where: short stacking energy: -40.666 Base-Backbone interact. energy: -0.175 local terms energy: -62.179558 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -98.749287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.749287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.749287 (E_RNA) where: Base-Base interactions energy: -48.524 where: short stacking energy: -38.779 Base-Backbone interact. energy: -0.211 local terms energy: -50.014131 where: bonds (distance) C4'-P energy: -9.289 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -92.893805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.893805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.893805 (E_RNA) where: Base-Base interactions energy: -36.777 where: short stacking energy: -36.777 Base-Backbone interact. energy: -0.184 local terms energy: -55.932857 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -9.763 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -303.594683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.594683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.594683 (E_RNA) where: Base-Base interactions energy: -207.976 where: short stacking energy: -88.090 Base-Backbone interact. energy: -0.005 local terms energy: -95.613916 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -301.097816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.097816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.097816 (E_RNA) where: Base-Base interactions energy: -209.461 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.165 local terms energy: -91.472097 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -27.363 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: 320 Temperature: 1.000000 Total energy: -291.332928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.332928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.332928 (E_RNA) where: Base-Base interactions energy: -206.018 where: short stacking energy: -85.062 Base-Backbone interact. energy: 0.116 local terms energy: -85.431269 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -285.917901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.917901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.917901 (E_RNA) where: Base-Base interactions energy: -195.868 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.003 local terms energy: -90.047395 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -284.533806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.533806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.533806 (E_RNA) where: Base-Base interactions energy: -186.139 where: short stacking energy: -71.356 Base-Backbone interact. energy: 0.016 local terms energy: -98.411190 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -25.997 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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -269.997830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.997830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.997830 (E_RNA) where: Base-Base interactions energy: -188.604 where: short stacking energy: -76.127 Base-Backbone interact. energy: -0.096 local terms energy: -81.298318 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -9.896 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -26.125 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: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -274.767465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.767465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.767465 (E_RNA) where: Base-Base interactions energy: -190.906 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.204 local terms energy: -83.657993 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -104.403781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.403781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.403781 (E_RNA) where: Base-Base interactions energy: -49.691 where: short stacking energy: -25.698 Base-Backbone interact. energy: -0.324 local terms energy: -54.388178 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: 1.122 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -93.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.123177 (E_RNA) where: Base-Base interactions energy: -34.450 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.222 local terms energy: -58.451338 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -8.811 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -87.519077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.519077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.519077 (E_RNA) where: Base-Base interactions energy: -33.046 where: short stacking energy: -28.077 Base-Backbone interact. energy: -0.238 local terms energy: -54.235723 where: bonds (distance) C4'-P energy: -9.191 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -295.956755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.956755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.956755 (E_RNA) where: Base-Base interactions energy: -205.093 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.193 local terms energy: -90.670327 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -25.729 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: 321 Temperature: 0.950000 Total energy: -302.926040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.926040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.926040 (E_RNA) where: Base-Base interactions energy: -207.961 where: short stacking energy: -77.609 Base-Backbone interact. energy: -0.038 local terms energy: -94.927185 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -290.323927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.323927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.323927 (E_RNA) where: Base-Base interactions energy: -199.963 where: short stacking energy: -76.672 Base-Backbone interact. energy: -0.014 local terms energy: -90.346672 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -299.566318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.566318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.566318 (E_RNA) where: Base-Base interactions energy: -209.973 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.129 local terms energy: -89.464417 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -288.671312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.671312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.671312 (E_RNA) where: Base-Base interactions energy: -197.093 where: short stacking energy: -81.283 Base-Backbone interact. energy: -0.056 local terms energy: -91.522223 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -267.622171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.622171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.622171 (E_RNA) where: Base-Base interactions energy: -179.350 where: short stacking energy: -76.554 Base-Backbone interact. energy: -0.280 local terms energy: -87.991935 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -270.701039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.701039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.701039 (E_RNA) where: Base-Base interactions energy: -190.445 where: short stacking energy: -71.155 Base-Backbone interact. energy: -0.091 local terms energy: -80.165411 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -21.714 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -103.071175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.071175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.071175 (E_RNA) where: Base-Base interactions energy: -35.783 where: short stacking energy: -21.726 Base-Backbone interact. energy: -0.096 local terms energy: -67.192354 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -4.773 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -104.343051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.343051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.343051 (E_RNA) where: Base-Base interactions energy: -49.744 where: short stacking energy: -18.774 Base-Backbone interact. energy: -0.777 local terms energy: -53.821395 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -83.537758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.537758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.537758 (E_RNA) where: Base-Base interactions energy: -30.069 where: short stacking energy: -30.069 Base-Backbone interact. energy: -0.038 local terms energy: -53.430860 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -305.684777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.684777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.684777 (E_RNA) where: Base-Base interactions energy: -203.826 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.123 local terms energy: -101.735396 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -27.773 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -294.625152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.625152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.625152 (E_RNA) where: Base-Base interactions energy: -201.994 where: short stacking energy: -84.572 Base-Backbone interact. energy: -0.001 local terms energy: -92.629780 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -300.378771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.378771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.378771 (E_RNA) where: Base-Base interactions energy: -212.323 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.092 local terms energy: -87.964321 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -288.148735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.148735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.148735 (E_RNA) where: Base-Base interactions energy: -199.581 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.268 local terms energy: -88.299309 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -287.376559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.376559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.376559 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -88.957 Base-Backbone interact. energy: -0.095 local terms energy: -87.754760 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -29.076 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: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -282.856126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.856126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.856126 (E_RNA) where: Base-Base interactions energy: -193.446 where: short stacking energy: -82.674 Base-Backbone interact. energy: -0.014 local terms energy: -89.395527 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -271.078863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.078863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.078863 (E_RNA) where: Base-Base interactions energy: -187.726 where: short stacking energy: -73.125 Base-Backbone interact. energy: -0.005 local terms energy: -83.347735 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -91.141057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.141057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.141057 (E_RNA) where: Base-Base interactions energy: -42.473 where: short stacking energy: -20.494 Base-Backbone interact. energy: 0.933 local terms energy: -49.600447 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: 2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -91.834854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.834854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.834854 (E_RNA) where: Base-Base interactions energy: -30.433 where: short stacking energy: -27.332 Base-Backbone interact. energy: 2.591 local terms energy: -63.992573 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -85.959075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.959075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.959075 (E_RNA) where: Base-Base interactions energy: -29.341 where: short stacking energy: -23.166 Base-Backbone interact. energy: 0.888 local terms energy: -57.505930 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -306.421208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.421208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.421208 (E_RNA) where: Base-Base interactions energy: -213.054 where: short stacking energy: -91.224 Base-Backbone interact. energy: -0.087 local terms energy: -93.280451 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -29.204 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: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -300.463485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.463485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.463485 (E_RNA) where: Base-Base interactions energy: -208.604 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.472 local terms energy: -91.388109 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -299.363376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.363376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.363376 (E_RNA) where: Base-Base interactions energy: -200.670 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.001 local terms energy: -98.692467 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -27.791 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -289.317383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.317383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.317383 (E_RNA) where: Base-Base interactions energy: -200.476 where: short stacking energy: -73.507 Base-Backbone interact. energy: -0.309 local terms energy: -88.532406 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -278.624907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.624907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.624907 (E_RNA) where: Base-Base interactions energy: -184.608 where: short stacking energy: -74.653 Base-Backbone interact. energy: -0.094 local terms energy: -93.923403 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -24.526 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -284.362889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.362889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.362889 (E_RNA) where: Base-Base interactions energy: -190.988 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.001 local terms energy: -93.373831 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -27.183 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -271.988977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.988977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.988977 (E_RNA) where: Base-Base interactions energy: -179.868 where: short stacking energy: -70.878 Base-Backbone interact. energy: -0.093 local terms energy: -92.028917 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -91.750816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.750816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.750816 (E_RNA) where: Base-Base interactions energy: -30.203 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.361 local terms energy: -61.187240 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -88.481236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.481236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.481236 (E_RNA) where: Base-Base interactions energy: -30.171 where: short stacking energy: -18.016 Base-Backbone interact. energy: -0.207 local terms energy: -58.103109 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -83.378076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.378076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.378076 (E_RNA) where: Base-Base interactions energy: -26.282 where: short stacking energy: -19.301 Base-Backbone interact. energy: -0.480 local terms energy: -56.615984 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -305.306604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.306604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.306604 (E_RNA) where: Base-Base interactions energy: -209.742 where: short stacking energy: -88.945 Base-Backbone interact. energy: -0.139 local terms energy: -95.425727 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -305.907534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.907534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.907534 (E_RNA) where: Base-Base interactions energy: -215.698 where: short stacking energy: -89.807 Base-Backbone interact. energy: -0.554 local terms energy: -89.655307 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -298.015414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.015414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.015414 (E_RNA) where: Base-Base interactions energy: -214.336 where: short stacking energy: -90.319 Base-Backbone interact. energy: 0.777 local terms energy: -84.456960 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -28.525 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: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -274.944424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.944424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.944424 (E_RNA) where: Base-Base interactions energy: -198.379 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.111 local terms energy: -76.454577 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -9.010 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -7.776 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -285.835954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.835954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.835954 (E_RNA) where: Base-Base interactions energy: -205.676 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.057 local terms energy: -80.102420 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -25.342 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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -282.436154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.436154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.436154 (E_RNA) where: Base-Base interactions energy: -192.068 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.104 local terms energy: -90.263745 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -272.958947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.958947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.958947 (E_RNA) where: Base-Base interactions energy: -188.978 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.002 local terms energy: -83.979015 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -29.765 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -99.769986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.769986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.769986 (E_RNA) where: Base-Base interactions energy: -32.722 where: short stacking energy: -31.725 Base-Backbone interact. energy: -0.077 local terms energy: -66.971563 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -101.374569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.374569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.374569 (E_RNA) where: Base-Base interactions energy: -37.737 where: short stacking energy: -31.079 Base-Backbone interact. energy: -0.356 local terms energy: -63.281703 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -85.359196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.359196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.359196 (E_RNA) where: Base-Base interactions energy: -32.756 where: short stacking energy: -25.029 Base-Backbone interact. energy: 0.012 local terms energy: -52.615042 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -8.082 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -299.753533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.753533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.753533 (E_RNA) where: Base-Base interactions energy: -203.046 where: short stacking energy: -86.557 Base-Backbone interact. energy: -0.024 local terms energy: -96.683656 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -299.470122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.470122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.470122 (E_RNA) where: Base-Base interactions energy: -209.190 where: short stacking energy: -86.584 Base-Backbone interact. energy: -0.014 local terms energy: -90.265879 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -307.633347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.633347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.633347 (E_RNA) where: Base-Base interactions energy: -212.514 where: short stacking energy: -87.350 Base-Backbone interact. energy: -0.066 local terms energy: -95.053615 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -298.240988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.240988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.240988 (E_RNA) where: Base-Base interactions energy: -200.556 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.004 local terms energy: -97.681150 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -29.480 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: 325 Temperature: 1.100000 Total energy: -278.229864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.229864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.229864 (E_RNA) where: Base-Base interactions energy: -195.897 where: short stacking energy: -78.794 Base-Backbone interact. energy: -0.089 local terms energy: -82.243543 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -6.110 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -278.717415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.717415 (E_RNA) where: Base-Base interactions energy: -192.984 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.187 local terms energy: -85.546380 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -262.969509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.969509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.969509 (E_RNA) where: Base-Base interactions energy: -189.326 where: short stacking energy: -70.058 Base-Backbone interact. energy: -0.090 local terms energy: -73.553573 where: bonds (distance) C4'-P energy: -8.159 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -106.518677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.518677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.518677 (E_RNA) where: Base-Base interactions energy: -43.291 where: short stacking energy: -26.425 Base-Backbone interact. energy: -0.032 local terms energy: -63.196174 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.450 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: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -89.501933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.501933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.501933 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -26.956 Base-Backbone interact. energy: 1.549 local terms energy: -51.839338 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -13.386 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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -94.679577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.679577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.679577 (E_RNA) where: Base-Base interactions energy: -32.827 where: short stacking energy: -32.827 Base-Backbone interact. energy: -0.085 local terms energy: -61.767671 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -9.633 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -307.613827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.613827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.613827 (E_RNA) where: Base-Base interactions energy: -212.790 where: short stacking energy: -87.338 Base-Backbone interact. energy: -0.012 local terms energy: -94.811445 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -27.695 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -291.466417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.466417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.466417 (E_RNA) where: Base-Base interactions energy: -194.070 where: short stacking energy: -84.338 Base-Backbone interact. energy: -0.043 local terms energy: -97.353959 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -296.057378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.057378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.057378 (E_RNA) where: Base-Base interactions energy: -200.389 where: short stacking energy: -80.770 Base-Backbone interact. energy: -0.019 local terms energy: -95.649267 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -297.363217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.363217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.363217 (E_RNA) where: Base-Base interactions energy: -207.321 where: short stacking energy: -88.390 Base-Backbone interact. energy: -0.104 local terms energy: -89.938112 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -282.683960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.683960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.683960 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -78.742 Base-Backbone interact. energy: -0.005 local terms energy: -83.964596 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -269.628639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.628639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.628639 (E_RNA) where: Base-Base interactions energy: -184.052 where: short stacking energy: -75.965 Base-Backbone interact. energy: 0.144 local terms energy: -85.720622 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -277.771209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.771209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.771209 (E_RNA) where: Base-Base interactions energy: -194.996 where: short stacking energy: -78.850 Base-Backbone interact. energy: -0.609 local terms energy: -82.165602 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -115.337483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.337483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.337483 (E_RNA) where: Base-Base interactions energy: -64.752 where: short stacking energy: -30.681 Base-Backbone interact. energy: -0.046 local terms energy: -50.539707 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -96.353677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.353677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.353677 (E_RNA) where: Base-Base interactions energy: -46.531 where: short stacking energy: -33.858 Base-Backbone interact. energy: -0.102 local terms energy: -49.721123 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -87.627848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.627848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.627848 (E_RNA) where: Base-Base interactions energy: -33.428 where: short stacking energy: -17.994 Base-Backbone interact. energy: -0.212 local terms energy: -53.987757 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -7.412 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -305.575173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.575173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.575173 (E_RNA) where: Base-Base interactions energy: -214.609 where: short stacking energy: -86.188 Base-Backbone interact. energy: -0.009 local terms energy: -90.956938 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -27.078 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -289.447302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.447302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.447302 (E_RNA) where: Base-Base interactions energy: -202.563 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.416 local terms energy: -86.467678 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -25.452 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -286.970284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.970284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.970284 (E_RNA) where: Base-Base interactions energy: -196.080 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.034 local terms energy: -90.855723 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -292.241234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.241234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.241234 (E_RNA) where: Base-Base interactions energy: -195.948 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.282 local terms energy: -96.010367 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -256.899530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.899530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.899530 (E_RNA) where: Base-Base interactions energy: -175.363 where: short stacking energy: -61.902 Base-Backbone interact. energy: -0.228 local terms energy: -81.308188 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -14.318 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: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -287.684941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.684941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.684941 (E_RNA) where: Base-Base interactions energy: -195.463 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.251 local terms energy: -91.971405 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -269.416971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.416971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.416971 (E_RNA) where: Base-Base interactions energy: -179.642 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.861 local terms energy: -88.913835 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -128.226550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.226550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.226550 (E_RNA) where: Base-Base interactions energy: -73.018 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.212 local terms energy: -54.997279 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -98.464208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.464208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.464208 (E_RNA) where: Base-Base interactions energy: -30.121 where: short stacking energy: -29.867 Base-Backbone interact. energy: -0.315 local terms energy: -68.027856 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -4.307 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -90.184744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.184744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.184744 (E_RNA) where: Base-Base interactions energy: -27.322 where: short stacking energy: -24.655 Base-Backbone interact. energy: -0.405 local terms energy: -62.457404 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -302.342828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.342828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.342828 (E_RNA) where: Base-Base interactions energy: -205.332 where: short stacking energy: -82.671 Base-Backbone interact. energy: -0.017 local terms energy: -96.993626 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -306.972377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.972377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.972377 (E_RNA) where: Base-Base interactions energy: -216.040 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.004 local terms energy: -90.928219 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -10.427 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -296.867624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.867624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.867624 (E_RNA) where: Base-Base interactions energy: -206.467 where: short stacking energy: -87.464 Base-Backbone interact. energy: 1.103 local terms energy: -91.504063 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -280.958397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.958397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.958397 (E_RNA) where: Base-Base interactions energy: -188.633 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.003 local terms energy: -92.322515 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -24.499 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: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -286.941515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.941515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.941515 (E_RNA) where: Base-Base interactions energy: -199.757 where: short stacking energy: -81.766 Base-Backbone interact. energy: -0.067 local terms energy: -87.117349 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -270.866458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.866458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.866458 (E_RNA) where: Base-Base interactions energy: -183.637 where: short stacking energy: -87.456 Base-Backbone interact. energy: 0.512 local terms energy: -87.741380 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -268.403615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.403615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.403615 (E_RNA) where: Base-Base interactions energy: -182.652 where: short stacking energy: -72.263 Base-Backbone interact. energy: -0.195 local terms energy: -85.557270 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -145.543663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.543663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.543663 (E_RNA) where: Base-Base interactions energy: -85.477 where: short stacking energy: -37.631 Base-Backbone interact. energy: -0.295 local terms energy: -59.771703 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -9.873 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -97.502245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.502245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.502245 (E_RNA) where: Base-Base interactions energy: -45.438 where: short stacking energy: -45.438 Base-Backbone interact. energy: -0.093 local terms energy: -51.971295 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: 0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -98.701095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.701095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.701095 (E_RNA) where: Base-Base interactions energy: -35.344 where: short stacking energy: -23.399 Base-Backbone interact. energy: -0.228 local terms energy: -63.128760 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -0.575 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -307.254199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.254199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.254199 (E_RNA) where: Base-Base interactions energy: -217.450 where: short stacking energy: -83.865 Base-Backbone interact. energy: -0.222 local terms energy: -89.581900 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -306.614959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.614959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.614959 (E_RNA) where: Base-Base interactions energy: -211.123 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.284 local terms energy: -95.208742 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -27.196 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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -292.985544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.985544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985544 (E_RNA) where: Base-Base interactions energy: -199.893 where: short stacking energy: -81.624 Base-Backbone interact. energy: -0.039 local terms energy: -93.053584 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -291.925732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.925732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.925732 (E_RNA) where: Base-Base interactions energy: -197.698 where: short stacking energy: -82.699 Base-Backbone interact. energy: -0.126 local terms energy: -94.101279 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -28.347 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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -281.449116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.449116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.449116 (E_RNA) where: Base-Base interactions energy: -192.547 where: short stacking energy: -73.199 Base-Backbone interact. energy: -0.054 local terms energy: -88.848182 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -268.240857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.240857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.240857 (E_RNA) where: Base-Base interactions energy: -185.150 where: short stacking energy: -78.536 Base-Backbone interact. energy: -0.084 local terms energy: -83.006683 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -254.032179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.032179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.032179 (E_RNA) where: Base-Base interactions energy: -171.520 where: short stacking energy: -73.594 Base-Backbone interact. energy: -0.083 local terms energy: -82.429234 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -23.581 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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -133.525837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.525837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.525837 (E_RNA) where: Base-Base interactions energy: -74.044 where: short stacking energy: -35.783 Base-Backbone interact. energy: -1.212 local terms energy: -58.269793 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -10.116 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: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -96.228358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.228358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.228358 (E_RNA) where: Base-Base interactions energy: -38.252 where: short stacking energy: -27.326 Base-Backbone interact. energy: -0.205 local terms energy: -57.770659 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: 3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -86.741446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.741446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.741446 (E_RNA) where: Base-Base interactions energy: -35.475 where: short stacking energy: -35.475 Base-Backbone interact. energy: -0.257 local terms energy: -51.009232 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -310.304850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.304850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.304850 (E_RNA) where: Base-Base interactions energy: -215.724 where: short stacking energy: -87.342 Base-Backbone interact. energy: -0.095 local terms energy: -94.486369 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -297.207995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.207995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207995 (E_RNA) where: Base-Base interactions energy: -210.768 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.255 local terms energy: -86.184719 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -285.742366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.742366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.742366 (E_RNA) where: Base-Base interactions energy: -203.337 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.009 local terms energy: -82.396314 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -8.904 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: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -294.015153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.015153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.015153 (E_RNA) where: Base-Base interactions energy: -205.358 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.181 local terms energy: -88.476925 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -25.498 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: 330 Temperature: 1.100000 Total energy: -285.466114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.466114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.466114 (E_RNA) where: Base-Base interactions energy: -197.535 where: short stacking energy: -80.146 Base-Backbone interact. energy: -0.019 local terms energy: -87.912475 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -277.232422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.232422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.232422 (E_RNA) where: Base-Base interactions energy: -193.750 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.064 local terms energy: -83.418455 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -250.389112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.389112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.389112 (E_RNA) where: Base-Base interactions energy: -166.156 where: short stacking energy: -71.128 Base-Backbone interact. energy: 0.445 local terms energy: -84.678078 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -112.707598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.707598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.707598 (E_RNA) where: Base-Base interactions energy: -49.279 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.327 local terms energy: -63.101606 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -87.974547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.974547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.974547 (E_RNA) where: Base-Base interactions energy: -27.463 where: short stacking energy: -27.253 Base-Backbone interact. energy: -0.144 local terms energy: -60.368215 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -81.346157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.346157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.346157 (E_RNA) where: Base-Base interactions energy: -22.290 where: short stacking energy: -22.210 Base-Backbone interact. energy: -0.313 local terms energy: -58.743151 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -314.116382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.116382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.116382 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.482 local terms energy: -95.570251 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -28.728 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -308.952325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.952325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.952325 (E_RNA) where: Base-Base interactions energy: -211.521 where: short stacking energy: -90.521 Base-Backbone interact. energy: -0.156 local terms energy: -97.275603 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -298.929817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.929817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.929817 (E_RNA) where: Base-Base interactions energy: -200.710 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.557 local terms energy: -97.663077 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -28.024 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -293.597018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.597018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.597018 (E_RNA) where: Base-Base interactions energy: -206.324 where: short stacking energy: -77.917 Base-Backbone interact. energy: -0.006 local terms energy: -87.267551 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -26.064 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: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -275.632723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.632723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.632723 (E_RNA) where: Base-Base interactions energy: -184.943 where: short stacking energy: -71.404 Base-Backbone interact. energy: -0.091 local terms energy: -90.599419 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -269.437027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.437027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.437027 (E_RNA) where: Base-Base interactions energy: -176.593 where: short stacking energy: -79.907 Base-Backbone interact. energy: -0.012 local terms energy: -92.832405 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -219.543250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.543250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.543250 (E_RNA) where: Base-Base interactions energy: -136.415 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.124 local terms energy: -83.004277 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -106.873918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.873918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.873918 (E_RNA) where: Base-Base interactions energy: -44.154 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.081 local terms energy: -62.638741 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -94.766371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.766371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.766371 (E_RNA) where: Base-Base interactions energy: -37.750 where: short stacking energy: -37.370 Base-Backbone interact. energy: -0.030 local terms energy: -56.985916 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -81.092493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.092493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.092493 (E_RNA) where: Base-Base interactions energy: -33.278 where: short stacking energy: -28.502 Base-Backbone interact. energy: -0.149 local terms energy: -47.665918 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -4.614 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -308.150945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.150945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.150945 (E_RNA) where: Base-Base interactions energy: -210.104 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.294 local terms energy: -97.752695 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -307.341920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.341920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.341920 (E_RNA) where: Base-Base interactions energy: -211.404 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.054 local terms energy: -95.883186 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -299.624427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.624427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.624427 (E_RNA) where: Base-Base interactions energy: -203.933 where: short stacking energy: -86.156 Base-Backbone interact. energy: -0.005 local terms energy: -95.686552 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -297.733994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.733994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.733994 (E_RNA) where: Base-Base interactions energy: -208.347 where: short stacking energy: -85.243 Base-Backbone interact. energy: -0.008 local terms energy: -89.378669 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -286.889763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.889763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.889763 (E_RNA) where: Base-Base interactions energy: -197.870 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.108 local terms energy: -88.911271 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -276.135993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.135993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.135993 (E_RNA) where: Base-Base interactions energy: -189.361 where: short stacking energy: -81.762 Base-Backbone interact. energy: -0.000 local terms energy: -86.774421 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -226.698657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.698657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.698657 (E_RNA) where: Base-Base interactions energy: -147.993 where: short stacking energy: -59.175 Base-Backbone interact. energy: -0.511 local terms energy: -78.194882 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -113.022828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.022828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.022828 (E_RNA) where: Base-Base interactions energy: -54.566 where: short stacking energy: -35.328 Base-Backbone interact. energy: 1.496 local terms energy: -59.952513 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -10.264 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -103.278591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.278591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.278591 (E_RNA) where: Base-Base interactions energy: -50.826 where: short stacking energy: -23.741 Base-Backbone interact. energy: -0.207 local terms energy: -52.245681 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: 2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -90.808295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.808295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.808295 (E_RNA) where: Base-Base interactions energy: -37.231 where: short stacking energy: -22.083 Base-Backbone interact. energy: -0.341 local terms energy: -53.236240 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: 5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -314.951609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.951609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.951609 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -86.657 Base-Backbone interact. energy: 0.220 local terms energy: -103.891389 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -307.132963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.132963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.132963 (E_RNA) where: Base-Base interactions energy: -213.204 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.015 local terms energy: -93.913788 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -295.021406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.021406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.021406 (E_RNA) where: Base-Base interactions energy: -204.918 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.063 local terms energy: -90.040192 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -300.164759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.164759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.164759 (E_RNA) where: Base-Base interactions energy: -199.028 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.072 local terms energy: -101.064684 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -26.654 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -293.961640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.961640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.961640 (E_RNA) where: Base-Base interactions energy: -201.538 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.051 local terms energy: -92.372398 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -277.546995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.546995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.546995 (E_RNA) where: Base-Base interactions energy: -184.418 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.120 local terms energy: -93.008650 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -23.492 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: 333 Temperature: 1.200000 Total energy: -208.060916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.060916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.060916 (E_RNA) where: Base-Base interactions energy: -147.645 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.277 local terms energy: -60.139025 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -15.215 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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -102.900930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.900930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.900930 (E_RNA) where: Base-Base interactions energy: -41.705 where: short stacking energy: -29.458 Base-Backbone interact. energy: -0.333 local terms energy: -60.863076 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -102.872764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.872764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.872764 (E_RNA) where: Base-Base interactions energy: -43.658 where: short stacking energy: -26.295 Base-Backbone interact. energy: -0.309 local terms energy: -58.905820 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -92.994103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.994103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.994103 (E_RNA) where: Base-Base interactions energy: -33.953 where: short stacking energy: -16.735 Base-Backbone interact. energy: -0.482 local terms energy: -58.559284 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: 1.274 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -305.217489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.217489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.217489 (E_RNA) where: Base-Base interactions energy: -206.442 where: short stacking energy: -83.341 Base-Backbone interact. energy: -0.002 local terms energy: -98.774338 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -300.578106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.578106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.578106 (E_RNA) where: Base-Base interactions energy: -206.957 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.127 local terms energy: -93.494373 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -295.377769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.377769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.377769 (E_RNA) where: Base-Base interactions energy: -202.004 where: short stacking energy: -82.416 Base-Backbone interact. energy: -0.002 local terms energy: -93.371328 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -289.617227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.617227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.617227 (E_RNA) where: Base-Base interactions energy: -205.974 where: short stacking energy: -84.558 Base-Backbone interact. energy: 0.982 local terms energy: -84.625619 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -23.586 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -287.212327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.212327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.212327 (E_RNA) where: Base-Base interactions energy: -202.170 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.129 local terms energy: -84.913464 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -274.586911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.586911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.586911 (E_RNA) where: Base-Base interactions energy: -187.353 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.211 local terms energy: -87.022293 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -214.952841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.952841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.952841 (E_RNA) where: Base-Base interactions energy: -147.713 where: short stacking energy: -56.943 Base-Backbone interact. energy: -0.152 local terms energy: -67.088301 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -11.354 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -97.823191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.823191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.823191 (E_RNA) where: Base-Base interactions energy: -30.798 where: short stacking energy: -25.034 Base-Backbone interact. energy: -0.906 local terms energy: -66.118698 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -12.495 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: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -100.839308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.839308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.839308 (E_RNA) where: Base-Base interactions energy: -41.513 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.207 local terms energy: -59.118772 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -0.511 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -88.645721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.645721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.645721 (E_RNA) where: Base-Base interactions energy: -36.581 where: short stacking energy: -23.867 Base-Backbone interact. energy: -0.378 local terms energy: -51.686059 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: 3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -301.393947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.393947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.393947 (E_RNA) where: Base-Base interactions energy: -209.621 where: short stacking energy: -86.505 Base-Backbone interact. energy: 0.141 local terms energy: -91.914213 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -301.805885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.805885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.805885 (E_RNA) where: Base-Base interactions energy: -207.294 where: short stacking energy: -88.328 Base-Backbone interact. energy: -0.124 local terms energy: -94.388818 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -26.715 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -301.969392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.969392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.969392 (E_RNA) where: Base-Base interactions energy: -202.565 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.047 local terms energy: -99.357534 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -290.171582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.171582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.171582 (E_RNA) where: Base-Base interactions energy: -193.525 where: short stacking energy: -85.817 Base-Backbone interact. energy: -0.006 local terms energy: -96.640694 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -281.712427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.712427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.712427 (E_RNA) where: Base-Base interactions energy: -200.910 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.615 local terms energy: -80.187358 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -8.982 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -26.797 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -269.514358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.514358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.514358 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.333 local terms energy: -79.066925 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -219.006793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.006793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.006793 (E_RNA) where: Base-Base interactions energy: -138.794 where: short stacking energy: -61.284 Base-Backbone interact. energy: 0.227 local terms energy: -80.440220 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -22.281 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: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -108.490398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.490398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.490398 (E_RNA) where: Base-Base interactions energy: -51.384 where: short stacking energy: -31.666 Base-Backbone interact. energy: -0.574 local terms energy: -56.532674 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: 4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -106.433785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.433785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.433785 (E_RNA) where: Base-Base interactions energy: -44.962 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.041 local terms energy: -61.430785 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -122.389405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.389405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.389405 (E_RNA) where: Base-Base interactions energy: -59.688 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.178 local terms energy: -62.523921 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -308.298257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.298257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.298257 (E_RNA) where: Base-Base interactions energy: -216.256 where: short stacking energy: -87.290 Base-Backbone interact. energy: 1.296 local terms energy: -93.337944 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -304.665433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.665433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.665433 (E_RNA) where: Base-Base interactions energy: -209.745 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.003 local terms energy: -94.917474 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -21.091 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -296.385185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.385185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.385185 (E_RNA) where: Base-Base interactions energy: -203.023 where: short stacking energy: -78.106 Base-Backbone interact. energy: 0.001 local terms energy: -93.362891 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -284.774376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.774376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.774376 (E_RNA) where: Base-Base interactions energy: -195.729 where: short stacking energy: -82.091 Base-Backbone interact. energy: 0.126 local terms energy: -89.171347 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -277.253397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.253397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.253397 (E_RNA) where: Base-Base interactions energy: -187.198 where: short stacking energy: -80.183 Base-Backbone interact. energy: 0.251 local terms energy: -90.306661 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -275.296950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.296950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.296950 (E_RNA) where: Base-Base interactions energy: -186.716 where: short stacking energy: -78.891 Base-Backbone interact. energy: -0.238 local terms energy: -88.342969 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -216.600599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.600599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.600599 (E_RNA) where: Base-Base interactions energy: -139.660 where: short stacking energy: -57.514 Base-Backbone interact. energy: -0.150 local terms energy: -76.790628 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -114.025785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.025785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.025785 (E_RNA) where: Base-Base interactions energy: -44.881 where: short stacking energy: -28.860 Base-Backbone interact. energy: 0.626 local terms energy: -69.770266 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -143.571943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.571943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.571943 (E_RNA) where: Base-Base interactions energy: -81.536 where: short stacking energy: -35.963 Base-Backbone interact. energy: -0.303 local terms energy: -61.732535 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -5.322 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -83.424977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.424977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.424977 (E_RNA) where: Base-Base interactions energy: -34.278 where: short stacking energy: -25.891 Base-Backbone interact. energy: 2.473 local terms energy: -51.620619 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -5.707 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -301.951719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.951719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.951719 (E_RNA) where: Base-Base interactions energy: -205.238 where: short stacking energy: -85.469 Base-Backbone interact. energy: 0.060 local terms energy: -96.773724 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -303.481420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.481420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.481420 (E_RNA) where: Base-Base interactions energy: -206.622 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.123 local terms energy: -96.736216 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -296.317333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.317333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.317333 (E_RNA) where: Base-Base interactions energy: -211.305 where: short stacking energy: -91.719 Base-Backbone interact. energy: -0.482 local terms energy: -84.530737 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -285.067128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.067128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.067128 (E_RNA) where: Base-Base interactions energy: -189.141 where: short stacking energy: -75.498 Base-Backbone interact. energy: -0.021 local terms energy: -95.905509 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -297.688827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.688827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.688827 (E_RNA) where: Base-Base interactions energy: -206.331 where: short stacking energy: -81.127 Base-Backbone interact. energy: -0.845 local terms energy: -90.513057 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -277.817454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.817454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.817454 (E_RNA) where: Base-Base interactions energy: -188.144 where: short stacking energy: -75.714 Base-Backbone interact. energy: -0.044 local terms energy: -89.629700 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -239.314732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.314732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.314732 (E_RNA) where: Base-Base interactions energy: -163.331 where: short stacking energy: -60.162 Base-Backbone interact. energy: -0.207 local terms energy: -75.776395 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -130.421689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.421689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.421689 (E_RNA) where: Base-Base interactions energy: -73.782 where: short stacking energy: -32.759 Base-Backbone interact. energy: -0.480 local terms energy: -56.159776 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -11.332 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -95.164408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.164408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.164408 (E_RNA) where: Base-Base interactions energy: -29.638 where: short stacking energy: -29.638 Base-Backbone interact. energy: 0.116 local terms energy: -65.642505 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -103.164916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.164916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.164916 (E_RNA) where: Base-Base interactions energy: -47.100 where: short stacking energy: -17.223 Base-Backbone interact. energy: -0.782 local terms energy: -55.282633 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -12.132 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -302.236648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.236648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.236648 (E_RNA) where: Base-Base interactions energy: -206.639 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.004 local terms energy: -95.594389 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -303.416472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.416472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.416472 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.073 local terms energy: -101.493889 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -28.139 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: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -295.419465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.419465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.419465 (E_RNA) where: Base-Base interactions energy: -209.536 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.006 local terms energy: -85.877686 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -293.103307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.103307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.103307 (E_RNA) where: Base-Base interactions energy: -207.422 where: short stacking energy: -78.884 Base-Backbone interact. energy: -0.035 local terms energy: -85.646940 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -286.226898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.226898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.226898 (E_RNA) where: Base-Base interactions energy: -201.460 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.110 local terms energy: -84.656833 where: bonds (distance) C4'-P energy: -8.423 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -268.699254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.699254 (E_RNA) where: Base-Base interactions energy: -181.563 where: short stacking energy: -76.302 Base-Backbone interact. energy: -0.027 local terms energy: -87.109780 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -268.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.034650 (E_RNA) where: Base-Base interactions energy: -184.561 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.070 local terms energy: -83.404233 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -24.130 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -122.124020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.124020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.124020 (E_RNA) where: Base-Base interactions energy: -60.523 where: short stacking energy: -30.938 Base-Backbone interact. energy: -0.408 local terms energy: -61.193526 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -101.762772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.762772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.762772 (E_RNA) where: Base-Base interactions energy: -44.233 where: short stacking energy: -33.455 Base-Backbone interact. energy: -0.223 local terms energy: -57.306183 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -97.220497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.220497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.220497 (E_RNA) where: Base-Base interactions energy: -36.355 where: short stacking energy: -26.100 Base-Backbone interact. energy: -0.173 local terms energy: -60.691690 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -300.215218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.215218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.215218 (E_RNA) where: Base-Base interactions energy: -198.033 where: short stacking energy: -78.122 Base-Backbone interact. energy: -0.001 local terms energy: -102.180487 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -312.121824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.121824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.121824 (E_RNA) where: Base-Base interactions energy: -214.917 where: short stacking energy: -89.210 Base-Backbone interact. energy: -0.411 local terms energy: -96.792877 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -296.871990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.871990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.871990 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -83.651 Base-Backbone interact. energy: -0.005 local terms energy: -93.435525 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -296.839662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.839662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.839662 (E_RNA) where: Base-Base interactions energy: -192.867 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.001 local terms energy: -103.971357 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -284.951205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.951205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.951205 (E_RNA) where: Base-Base interactions energy: -199.559 where: short stacking energy: -81.445 Base-Backbone interact. energy: -0.011 local terms energy: -85.380597 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -289.655397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.655397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.655397 (E_RNA) where: Base-Base interactions energy: -203.179 where: short stacking energy: -86.519 Base-Backbone interact. energy: 0.872 local terms energy: -87.348670 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -273.258436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.258436 (E_RNA) where: Base-Base interactions energy: -181.943 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.116 local terms energy: -91.200176 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -109.598352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.598352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.598352 (E_RNA) where: Base-Base interactions energy: -48.728 where: short stacking energy: -42.172 Base-Backbone interact. energy: -0.228 local terms energy: -60.642316 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -96.915841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.915841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.915841 (E_RNA) where: Base-Base interactions energy: -41.609 where: short stacking energy: -20.148 Base-Backbone interact. energy: -0.292 local terms energy: -55.014124 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -3.176 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: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -99.626297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.626297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.626297 (E_RNA) where: Base-Base interactions energy: -43.734 where: short stacking energy: -41.358 Base-Backbone interact. energy: 0.228 local terms energy: -56.120704 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -3.777 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: 340 Temperature: 0.900000 Total energy: -310.745909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.745909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.745909 (E_RNA) where: Base-Base interactions energy: -209.879 where: short stacking energy: -90.013 Base-Backbone interact. energy: 0.122 local terms energy: -100.989091 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -303.895203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.895203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.895203 (E_RNA) where: Base-Base interactions energy: -209.160 where: short stacking energy: -85.825 Base-Backbone interact. energy: -0.309 local terms energy: -94.426228 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -291.374558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.374558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.374558 (E_RNA) where: Base-Base interactions energy: -200.668 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.046 local terms energy: -90.660266 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -296.350952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.350952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.350952 (E_RNA) where: Base-Base interactions energy: -198.456 where: short stacking energy: -86.994 Base-Backbone interact. energy: -0.013 local terms energy: -97.882646 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -271.617926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.617926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.617926 (E_RNA) where: Base-Base interactions energy: -188.801 where: short stacking energy: -68.439 Base-Backbone interact. energy: 0.076 local terms energy: -82.892954 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -276.616188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.616188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.616188 (E_RNA) where: Base-Base interactions energy: -183.899 where: short stacking energy: -74.979 Base-Backbone interact. energy: -1.213 local terms energy: -91.504428 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -268.438970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.438970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.438970 (E_RNA) where: Base-Base interactions energy: -186.336 where: short stacking energy: -69.450 Base-Backbone interact. energy: -0.304 local terms energy: -81.798159 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -23.969 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -107.322823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.322823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.322823 (E_RNA) where: Base-Base interactions energy: -44.788 where: short stacking energy: -19.126 Base-Backbone interact. energy: -0.022 local terms energy: -62.512708 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -99.735312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.735312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.735312 (E_RNA) where: Base-Base interactions energy: -42.272 where: short stacking energy: -40.369 Base-Backbone interact. energy: 0.717 local terms energy: -58.180234 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -8.618 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -94.099044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.099044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.099044 (E_RNA) where: Base-Base interactions energy: -35.399 where: short stacking energy: -27.818 Base-Backbone interact. energy: -0.245 local terms energy: -58.455047 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -9.612 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -15.650 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -309.215019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.215019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.215019 (E_RNA) where: Base-Base interactions energy: -208.976 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.003 local terms energy: -100.236125 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -306.835936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.835936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.835936 (E_RNA) where: Base-Base interactions energy: -212.920 where: short stacking energy: -83.082 Base-Backbone interact. energy: -0.004 local terms energy: -93.912745 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -27.649 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -301.143103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.143103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.143103 (E_RNA) where: Base-Base interactions energy: -205.006 where: short stacking energy: -87.045 Base-Backbone interact. energy: -0.654 local terms energy: -95.482996 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -292.223594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.223594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.223594 (E_RNA) where: Base-Base interactions energy: -207.082 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.027 local terms energy: -85.114797 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -5.053 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: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -287.762849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.762849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762849 (E_RNA) where: Base-Base interactions energy: -198.566 where: short stacking energy: -78.538 Base-Backbone interact. energy: 0.644 local terms energy: -89.841436 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -275.259976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.259976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.259976 (E_RNA) where: Base-Base interactions energy: -190.625 where: short stacking energy: -80.625 Base-Backbone interact. energy: -0.025 local terms energy: -84.609318 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -24.723 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -270.030621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.030621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.030621 (E_RNA) where: Base-Base interactions energy: -189.425 where: short stacking energy: -73.343 Base-Backbone interact. energy: -0.018 local terms energy: -80.587759 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -93.180082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.180082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.180082 (E_RNA) where: Base-Base interactions energy: -34.971 where: short stacking energy: -29.128 Base-Backbone interact. energy: 0.103 local terms energy: -58.311876 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -7.860 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: 341 Temperature: 1.300000 Total energy: -111.476330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.476330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.476330 (E_RNA) where: Base-Base interactions energy: -49.899 where: short stacking energy: -22.919 Base-Backbone interact. energy: -0.101 local terms energy: -61.476575 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -89.734682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.734682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.734682 (E_RNA) where: Base-Base interactions energy: -35.611 where: short stacking energy: -31.203 Base-Backbone interact. energy: 1.046 local terms energy: -55.169718 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: 2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -304.965284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.965284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.965284 (E_RNA) where: Base-Base interactions energy: -210.430 where: short stacking energy: -81.057 Base-Backbone interact. energy: -0.008 local terms energy: -94.526560 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -306.883223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.883223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.883223 (E_RNA) where: Base-Base interactions energy: -207.543 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.027 local terms energy: -99.313441 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -294.373774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.373774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.373774 (E_RNA) where: Base-Base interactions energy: -199.941 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.045 local terms energy: -94.388040 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -290.098475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.098475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.098475 (E_RNA) where: Base-Base interactions energy: -203.010 where: short stacking energy: -83.414 Base-Backbone interact. energy: -0.471 local terms energy: -86.617499 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -297.616595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.616595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.616595 (E_RNA) where: Base-Base interactions energy: -206.862 where: short stacking energy: -79.828 Base-Backbone interact. energy: -0.264 local terms energy: -90.490780 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -265.679850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.679850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.679850 (E_RNA) where: Base-Base interactions energy: -184.907 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.339 local terms energy: -80.434298 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -9.674 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -268.536468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.536468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.536468 (E_RNA) where: Base-Base interactions energy: -174.886 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.019 local terms energy: -93.630953 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -104.048092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.048092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.048092 (E_RNA) where: Base-Base interactions energy: -39.144 where: short stacking energy: -25.930 Base-Backbone interact. energy: -0.320 local terms energy: -64.583601 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -1.630 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: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -99.208104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.208104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.208104 (E_RNA) where: Base-Base interactions energy: -38.265 where: short stacking energy: -38.265 Base-Backbone interact. energy: 0.885 local terms energy: -61.828281 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -2.304 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: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -97.961325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.961325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.961325 (E_RNA) where: Base-Base interactions energy: -51.690 where: short stacking energy: -29.949 Base-Backbone interact. energy: 0.620 local terms energy: -46.890906 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -297.923204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.923204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.923204 (E_RNA) where: Base-Base interactions energy: -207.014 where: short stacking energy: -79.370 Base-Backbone interact. energy: -0.101 local terms energy: -90.808059 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -302.974999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.974999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.974999 (E_RNA) where: Base-Base interactions energy: -209.253 where: short stacking energy: -82.518 Base-Backbone interact. energy: -0.238 local terms energy: -93.483975 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -24.282 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -298.523070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.523070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.523070 (E_RNA) where: Base-Base interactions energy: -201.035 where: short stacking energy: -86.462 Base-Backbone interact. energy: -0.003 local terms energy: -97.485834 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -290.788711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.788711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.788711 (E_RNA) where: Base-Base interactions energy: -195.830 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.067 local terms energy: -94.892190 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -280.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.911894 (E_RNA) where: Base-Base interactions energy: -200.160 where: short stacking energy: -81.372 Base-Backbone interact. energy: -0.154 local terms energy: -80.598357 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -280.256542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.256542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.256542 (E_RNA) where: Base-Base interactions energy: -191.970 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.091 local terms energy: -88.195178 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -270.414173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.414173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.414173 (E_RNA) where: Base-Base interactions energy: -180.075 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.008 local terms energy: -90.330937 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -25.599 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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -113.438730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.438730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.438730 (E_RNA) where: Base-Base interactions energy: -50.248 where: short stacking energy: -34.409 Base-Backbone interact. energy: 0.908 local terms energy: -64.098538 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -5.896 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -82.172445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.172445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.172445 (E_RNA) where: Base-Base interactions energy: -30.655 where: short stacking energy: -15.192 Base-Backbone interact. energy: -0.014 local terms energy: -51.502803 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -10.494 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: 3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -112.542720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.542720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.542720 (E_RNA) where: Base-Base interactions energy: -62.669 where: short stacking energy: -25.044 Base-Backbone interact. energy: -0.450 local terms energy: -49.422893 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -3.557 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: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -305.845295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.845295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.845295 (E_RNA) where: Base-Base interactions energy: -211.404 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.002 local terms energy: -94.440125 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -24.330 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -302.134916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.134916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.134916 (E_RNA) where: Base-Base interactions energy: -212.034 where: short stacking energy: -90.985 Base-Backbone interact. energy: 1.722 local terms energy: -91.822412 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -293.582380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.582380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.582380 (E_RNA) where: Base-Base interactions energy: -206.375 where: short stacking energy: -85.671 Base-Backbone interact. energy: -0.008 local terms energy: -87.198918 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -281.905676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.905676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.905676 (E_RNA) where: Base-Base interactions energy: -195.151 where: short stacking energy: -76.583 Base-Backbone interact. energy: -0.005 local terms energy: -86.750482 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -25.281 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -278.992828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.992828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.992828 (E_RNA) where: Base-Base interactions energy: -191.226 where: short stacking energy: -84.120 Base-Backbone interact. energy: -0.009 local terms energy: -87.757568 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -28.460 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: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -281.802732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.802732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.802732 (E_RNA) where: Base-Base interactions energy: -184.535 where: short stacking energy: -83.016 Base-Backbone interact. energy: -0.029 local terms energy: -97.238288 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -250.778011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.778011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.778011 (E_RNA) where: Base-Base interactions energy: -181.957 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.091 local terms energy: -68.729366 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -2.204 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -124.119640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.119640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.119640 (E_RNA) where: Base-Base interactions energy: -60.268 where: short stacking energy: -42.484 Base-Backbone interact. energy: -0.289 local terms energy: -63.562277 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -135.202926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.202926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.202926 (E_RNA) where: Base-Base interactions energy: -74.287 where: short stacking energy: -35.614 Base-Backbone interact. energy: 0.625 local terms energy: -61.541370 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -91.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.028924 (E_RNA) where: Base-Base interactions energy: -40.954 where: short stacking energy: -15.843 Base-Backbone interact. energy: -1.910 local terms energy: -48.164615 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -3.621 tors. eta vs tors. theta energy: 1.099 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: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -303.090716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.090716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.090716 (E_RNA) where: Base-Base interactions energy: -206.613 where: short stacking energy: -91.163 Base-Backbone interact. energy: -0.002 local terms energy: -96.475909 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -308.238809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.238809 (E_RNA) where: Base-Base interactions energy: -212.202 where: short stacking energy: -81.803 Base-Backbone interact. energy: -0.007 local terms energy: -96.030524 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -24.810 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: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -301.550742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.550742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.550742 (E_RNA) where: Base-Base interactions energy: -205.029 where: short stacking energy: -83.985 Base-Backbone interact. energy: -0.024 local terms energy: -96.497783 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.820 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: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -289.221108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.221108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.221108 (E_RNA) where: Base-Base interactions energy: -194.267 where: short stacking energy: -82.642 Base-Backbone interact. energy: -0.012 local terms energy: -94.942422 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -284.193013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.193013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.193013 (E_RNA) where: Base-Base interactions energy: -189.279 where: short stacking energy: -78.934 Base-Backbone interact. energy: -0.010 local terms energy: -94.904002 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -239.962824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.962824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.962824 (E_RNA) where: Base-Base interactions energy: -154.227 where: short stacking energy: -63.236 Base-Backbone interact. energy: -0.049 local terms energy: -85.686852 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -283.909449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.909449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.909449 (E_RNA) where: Base-Base interactions energy: -199.362 where: short stacking energy: -81.481 Base-Backbone interact. energy: -0.001 local terms energy: -84.546557 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -8.058 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -105.320901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.320901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.320901 (E_RNA) where: Base-Base interactions energy: -45.903 where: short stacking energy: -20.062 Base-Backbone interact. energy: -0.873 local terms energy: -58.545528 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -0.400 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: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -108.770838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.770838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.770838 (E_RNA) where: Base-Base interactions energy: -52.241 where: short stacking energy: -27.161 Base-Backbone interact. energy: -0.252 local terms energy: -56.277944 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -87.960155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.960155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.960155 (E_RNA) where: Base-Base interactions energy: -37.492 where: short stacking energy: -37.492 Base-Backbone interact. energy: -0.101 local terms energy: -50.366529 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -3.040 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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -310.888660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.888660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.888660 (E_RNA) where: Base-Base interactions energy: -211.833 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.072 local terms energy: -98.983890 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -29.578 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: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -297.041325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.041325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.041325 (E_RNA) where: Base-Base interactions energy: -209.081 where: short stacking energy: -85.283 Base-Backbone interact. energy: -0.754 local terms energy: -87.206158 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -301.673877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.673877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.673877 (E_RNA) where: Base-Base interactions energy: -208.431 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.002 local terms energy: -93.241368 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -20.868 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: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -287.800219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.800219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.800219 (E_RNA) where: Base-Base interactions energy: -196.820 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.017 local terms energy: -90.963593 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -14.737 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: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -294.799523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.799523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.799523 (E_RNA) where: Base-Base interactions energy: -199.364 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.110 local terms energy: -95.325616 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -254.295268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.295268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.295268 (E_RNA) where: Base-Base interactions energy: -175.183 where: short stacking energy: -62.073 Base-Backbone interact. energy: 0.002 local terms energy: -79.114397 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -281.929962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.929962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.929962 (E_RNA) where: Base-Base interactions energy: -199.983 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.002 local terms energy: -81.944234 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -105.836387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.836387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.836387 (E_RNA) where: Base-Base interactions energy: -36.005 where: short stacking energy: -36.005 Base-Backbone interact. energy: -0.200 local terms energy: -69.631020 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -3.974 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: 346 Temperature: 1.300000 Total energy: -99.432269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.432269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.432269 (E_RNA) where: Base-Base interactions energy: -32.761 where: short stacking energy: -32.071 Base-Backbone interact. energy: -0.373 local terms energy: -66.298757 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -90.667374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.667374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.667374 (E_RNA) where: Base-Base interactions energy: -31.893 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.826 local terms energy: -57.948951 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -4.266 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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -302.363867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.363867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.363867 (E_RNA) where: Base-Base interactions energy: -210.834 where: short stacking energy: -80.268 Base-Backbone interact. energy: 0.309 local terms energy: -91.838814 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -22.698 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: 347 Temperature: 0.950000 Total energy: -298.845174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.845174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.845174 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.395 local terms energy: -90.737404 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -291.345379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.345379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.345379 (E_RNA) where: Base-Base interactions energy: -203.226 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.406 local terms energy: -87.713282 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -296.272897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.272897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.272897 (E_RNA) where: Base-Base interactions energy: -203.153 where: short stacking energy: -84.035 Base-Backbone interact. energy: -0.207 local terms energy: -92.912554 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -279.938646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.938646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.938646 (E_RNA) where: Base-Base interactions energy: -188.921 where: short stacking energy: -79.487 Base-Backbone interact. energy: 0.156 local terms energy: -91.173954 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -283.634748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.634748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.634748 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.000 local terms energy: -90.147030 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -274.359120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.359120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.359120 (E_RNA) where: Base-Base interactions energy: -195.664 where: short stacking energy: -77.883 Base-Backbone interact. energy: 0.660 local terms energy: -79.355687 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -100.684884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.684884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.684884 (E_RNA) where: Base-Base interactions energy: -39.166 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.151 local terms energy: -61.368218 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -104.381018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.381018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.381018 (E_RNA) where: Base-Base interactions energy: -39.453 where: short stacking energy: -36.338 Base-Backbone interact. energy: -0.222 local terms energy: -64.705105 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -104.066387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.066387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066387 (E_RNA) where: Base-Base interactions energy: -41.122 where: short stacking energy: -28.823 Base-Backbone interact. energy: -0.360 local terms energy: -62.584183 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -313.975727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.975727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.975727 (E_RNA) where: Base-Base interactions energy: -210.908 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.734 local terms energy: -102.334550 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -28.044 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -285.438255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.438255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.438255 (E_RNA) where: Base-Base interactions energy: -202.880 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.166 local terms energy: -82.392155 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -19.265 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -298.521581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.521581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.521581 (E_RNA) where: Base-Base interactions energy: -207.118 where: short stacking energy: -83.789 Base-Backbone interact. energy: -0.017 local terms energy: -91.386618 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -24.888 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: 348 Temperature: 1.050000 Total energy: -293.857697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.857697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.857697 (E_RNA) where: Base-Base interactions energy: -206.886 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.499 local terms energy: -86.472847 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -289.101972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.101972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.101972 (E_RNA) where: Base-Base interactions energy: -198.080 where: short stacking energy: -81.367 Base-Backbone interact. energy: 0.246 local terms energy: -91.268556 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -26.472 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: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -277.892315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.892315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.892315 (E_RNA) where: Base-Base interactions energy: -193.383 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.025 local terms energy: -84.484378 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -269.140196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.140196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.140196 (E_RNA) where: Base-Base interactions energy: -187.123 where: short stacking energy: -77.729 Base-Backbone interact. energy: -0.012 local terms energy: -82.005295 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -114.910255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.910255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.910255 (E_RNA) where: Base-Base interactions energy: -56.210 where: short stacking energy: -33.744 Base-Backbone interact. energy: 0.045 local terms energy: -58.744613 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -0.117 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -90.587131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.587131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.587131 (E_RNA) where: Base-Base interactions energy: -35.914 where: short stacking energy: -25.029 Base-Backbone interact. energy: 0.234 local terms energy: -54.907429 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -9.997 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -94.822799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.822799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.822799 (E_RNA) where: Base-Base interactions energy: -36.848 where: short stacking energy: -35.547 Base-Backbone interact. energy: -0.270 local terms energy: -57.704866 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -309.609689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.609689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.609689 (E_RNA) where: Base-Base interactions energy: -213.515 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.012 local terms energy: -96.082709 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -26.719 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -303.847984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.847984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.847984 (E_RNA) where: Base-Base interactions energy: -205.611 where: short stacking energy: -91.751 Base-Backbone interact. energy: -0.103 local terms energy: -98.134240 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -295.438688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.438688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.438688 (E_RNA) where: Base-Base interactions energy: -204.753 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.030 local terms energy: -90.655377 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -291.740226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.740226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.740226 (E_RNA) where: Base-Base interactions energy: -206.442 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.130 local terms energy: -85.167972 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -286.474139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.474139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.474139 (E_RNA) where: Base-Base interactions energy: -196.302 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.070 local terms energy: -90.101815 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -269.545886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.545886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.545886 (E_RNA) where: Base-Base interactions energy: -188.352 where: short stacking energy: -73.848 Base-Backbone interact. energy: -0.186 local terms energy: -81.007888 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -278.583140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.583140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.583140 (E_RNA) where: Base-Base interactions energy: -193.410 where: short stacking energy: -84.620 Base-Backbone interact. energy: -0.107 local terms energy: -85.066184 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -110.922417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.922417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.922417 (E_RNA) where: Base-Base interactions energy: -48.423 where: short stacking energy: -29.201 Base-Backbone interact. energy: -1.833 local terms energy: -60.666625 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -8.613 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -135.563638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.563638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.563638 (E_RNA) where: Base-Base interactions energy: -70.475 where: short stacking energy: -32.909 Base-Backbone interact. energy: 4.483 local terms energy: -69.571134 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -6.480 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -102.850418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.850418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.850418 (E_RNA) where: Base-Base interactions energy: -35.998 where: short stacking energy: -35.998 Base-Backbone interact. energy: -0.429 local terms energy: -66.423147 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -6.227 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -312.080719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.080719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.080719 (E_RNA) where: Base-Base interactions energy: -208.615 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.002 local terms energy: -103.463185 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -300.766184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.766184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.766184 (E_RNA) where: Base-Base interactions energy: -200.178 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.966 local terms energy: -99.621869 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -288.094936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.094936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.094936 (E_RNA) where: Base-Base interactions energy: -198.984 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.002 local terms energy: -89.108974 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -28.832 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -296.164106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.164106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.164106 (E_RNA) where: Base-Base interactions energy: -198.473 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.006 local terms energy: -97.685362 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -26.798 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -286.289040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.289040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.289040 (E_RNA) where: Base-Base interactions energy: -201.610 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.002 local terms energy: -84.677422 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -24.861 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -279.374439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.374439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.374439 (E_RNA) where: Base-Base interactions energy: -187.860 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.061 local terms energy: -91.453446 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -25.712 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -275.081762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.081762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.081762 (E_RNA) where: Base-Base interactions energy: -187.962 where: short stacking energy: -73.835 Base-Backbone interact. energy: -0.124 local terms energy: -86.996040 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -104.813908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.813908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.813908 (E_RNA) where: Base-Base interactions energy: -41.429 where: short stacking energy: -39.846 Base-Backbone interact. energy: 0.214 local terms energy: -63.599200 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -5.111 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -123.470152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.470152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.470152 (E_RNA) where: Base-Base interactions energy: -73.632 where: short stacking energy: -39.121 Base-Backbone interact. energy: -0.319 local terms energy: -49.518270 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -5.712 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -3.567 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -96.232311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.232311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.232311 (E_RNA) where: Base-Base interactions energy: -41.835 where: short stacking energy: -12.620 Base-Backbone interact. energy: -0.509 local terms energy: -53.888176 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -306.515646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.515646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.515646 (E_RNA) where: Base-Base interactions energy: -214.469 where: short stacking energy: -85.663 Base-Backbone interact. energy: -0.005 local terms energy: -92.041743 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -297.056905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.056905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.056905 (E_RNA) where: Base-Base interactions energy: -206.970 where: short stacking energy: -81.761 Base-Backbone interact. energy: -0.019 local terms energy: -90.068121 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -295.407675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.407675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.407675 (E_RNA) where: Base-Base interactions energy: -203.690 where: short stacking energy: -88.440 Base-Backbone interact. energy: -0.104 local terms energy: -91.613011 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -27.791 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -288.767847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.767847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.767847 (E_RNA) where: Base-Base interactions energy: -198.071 where: short stacking energy: -78.848 Base-Backbone interact. energy: -0.006 local terms energy: -90.690321 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -14.160 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -291.084210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.084210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.084210 (E_RNA) where: Base-Base interactions energy: -202.277 where: short stacking energy: -85.701 Base-Backbone interact. energy: -0.249 local terms energy: -88.558301 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -25.503 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -273.434807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.434807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.434807 (E_RNA) where: Base-Base interactions energy: -186.704 where: short stacking energy: -77.204 Base-Backbone interact. energy: 0.901 local terms energy: -87.631674 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -20.304 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: 351 Temperature: 1.200000 Total energy: -273.073386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.073386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.073386 (E_RNA) where: Base-Base interactions energy: -182.485 where: short stacking energy: -65.245 Base-Backbone interact. energy: -0.248 local terms energy: -90.340478 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -98.405735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.405735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.405735 (E_RNA) where: Base-Base interactions energy: -38.599 where: short stacking energy: -38.599 Base-Backbone interact. energy: -0.078 local terms energy: -59.728353 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -8.359 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -97.394919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.394919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.394919 (E_RNA) where: Base-Base interactions energy: -39.783 where: short stacking energy: -38.095 Base-Backbone interact. energy: 2.728 local terms energy: -60.339478 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -91.189606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.189606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.189606 (E_RNA) where: Base-Base interactions energy: -36.498 where: short stacking energy: -30.647 Base-Backbone interact. energy: -0.153 local terms energy: -54.538446 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: 3.396 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -308.995308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.995308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.995308 (E_RNA) where: Base-Base interactions energy: -208.491 where: short stacking energy: -86.078 Base-Backbone interact. energy: -0.098 local terms energy: -100.406809 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -26.762 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -302.927462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.927462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.927462 (E_RNA) where: Base-Base interactions energy: -211.049 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.009 local terms energy: -91.869274 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -290.797303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.797303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.797303 (E_RNA) where: Base-Base interactions energy: -197.687 where: short stacking energy: -87.464 Base-Backbone interact. energy: -0.157 local terms energy: -92.953439 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -292.767764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.767764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.767764 (E_RNA) where: Base-Base interactions energy: -197.901 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.022 local terms energy: -94.844197 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -26.386 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: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -288.540170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.540170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.540170 (E_RNA) where: Base-Base interactions energy: -195.912 where: short stacking energy: -73.066 Base-Backbone interact. energy: 0.787 local terms energy: -93.415200 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -27.426 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -294.859452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.859452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.859452 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.003 local terms energy: -87.442547 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -260.395438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.395438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.395438 (E_RNA) where: Base-Base interactions energy: -185.618 where: short stacking energy: -73.078 Base-Backbone interact. energy: 1.288 local terms energy: -76.065673 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -111.895578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.895578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.895578 (E_RNA) where: Base-Base interactions energy: -40.718 where: short stacking energy: -37.037 Base-Backbone interact. energy: -0.101 local terms energy: -71.076220 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -95.094501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.094501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.094501 (E_RNA) where: Base-Base interactions energy: -35.104 where: short stacking energy: -34.879 Base-Backbone interact. energy: -0.186 local terms energy: -59.804725 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -11.509 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -7.292 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -97.596786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.596786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.596786 (E_RNA) where: Base-Base interactions energy: -50.659 where: short stacking energy: -37.409 Base-Backbone interact. energy: -0.200 local terms energy: -46.737821 where: bonds (distance) C4'-P energy: -3.625 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -6.923 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -307.558423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.558423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.558423 (E_RNA) where: Base-Base interactions energy: -204.872 where: short stacking energy: -91.518 Base-Backbone interact. energy: -0.121 local terms energy: -102.565614 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -307.118720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.118720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.118720 (E_RNA) where: Base-Base interactions energy: -206.248 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.002 local terms energy: -100.868998 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -307.055327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.055327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.055327 (E_RNA) where: Base-Base interactions energy: -206.537 where: short stacking energy: -84.346 Base-Backbone interact. energy: -0.093 local terms energy: -100.425522 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -28.219 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -297.023694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.023694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.023694 (E_RNA) where: Base-Base interactions energy: -206.489 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.140 local terms energy: -90.395478 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -280.807851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.807851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.807851 (E_RNA) where: Base-Base interactions energy: -201.992 where: short stacking energy: -81.788 Base-Backbone interact. energy: -0.002 local terms energy: -78.813195 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -25.667 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -288.698049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.698049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.698049 (E_RNA) where: Base-Base interactions energy: -199.819 where: short stacking energy: -81.687 Base-Backbone interact. energy: -0.017 local terms energy: -88.862150 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -249.698439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.698439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.698439 (E_RNA) where: Base-Base interactions energy: -162.982 where: short stacking energy: -63.357 Base-Backbone interact. energy: -0.028 local terms energy: -86.688467 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -24.280 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: 353 Temperature: 1.250000 Total energy: -109.431171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.431171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.431171 (E_RNA) where: Base-Base interactions energy: -51.364 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.173 local terms energy: -57.893465 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -104.171597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.171597 (E_RNA) where: Base-Base interactions energy: -38.394 where: short stacking energy: -25.643 Base-Backbone interact. energy: -0.296 local terms energy: -65.481284 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: 2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -119.082793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.082793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.082793 (E_RNA) where: Base-Base interactions energy: -52.256 where: short stacking energy: -39.258 Base-Backbone interact. energy: -1.626 local terms energy: -65.201188 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -10.713 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: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -303.741104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.741104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.741104 (E_RNA) where: Base-Base interactions energy: -202.752 where: short stacking energy: -85.432 Base-Backbone interact. energy: -0.185 local terms energy: -100.803284 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -305.346434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.346434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.346434 (E_RNA) where: Base-Base interactions energy: -208.407 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.035 local terms energy: -96.903614 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -26.547 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: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -297.967585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.967585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.967585 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -80.272 Base-Backbone interact. energy: -0.064 local terms energy: -92.561691 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -28.554 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -292.015246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.015246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.015246 (E_RNA) where: Base-Base interactions energy: -203.868 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.052 local terms energy: -88.094989 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -285.504700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.504700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.504700 (E_RNA) where: Base-Base interactions energy: -201.065 where: short stacking energy: -81.845 Base-Backbone interact. energy: -0.041 local terms energy: -84.398719 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -278.186199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.186199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.186199 (E_RNA) where: Base-Base interactions energy: -189.906 where: short stacking energy: -80.145 Base-Backbone interact. energy: -0.001 local terms energy: -88.279467 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -265.810888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.810888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.810888 (E_RNA) where: Base-Base interactions energy: -187.914 where: short stacking energy: -71.171 Base-Backbone interact. energy: -0.062 local terms energy: -77.834722 where: bonds (distance) C4'-P energy: -7.463 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -100.268001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.268001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.268001 (E_RNA) where: Base-Base interactions energy: -37.747 where: short stacking energy: -36.835 Base-Backbone interact. energy: -0.729 local terms energy: -61.791579 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -88.382060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.382060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.382060 (E_RNA) where: Base-Base interactions energy: -41.640 where: short stacking energy: -29.213 Base-Backbone interact. energy: -0.199 local terms energy: -46.542665 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: 6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -84.363843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.363843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.363843 (E_RNA) where: Base-Base interactions energy: -37.769 where: short stacking energy: -20.597 Base-Backbone interact. energy: 0.037 local terms energy: -46.631200 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -308.759111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.759111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.759111 (E_RNA) where: Base-Base interactions energy: -211.034 where: short stacking energy: -84.404 Base-Backbone interact. energy: -0.517 local terms energy: -97.207380 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -303.928875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.928875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.928875 (E_RNA) where: Base-Base interactions energy: -207.865 where: short stacking energy: -84.266 Base-Backbone interact. energy: -0.060 local terms energy: -96.003262 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -301.847115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.847115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.847115 (E_RNA) where: Base-Base interactions energy: -204.399 where: short stacking energy: -88.544 Base-Backbone interact. energy: -0.112 local terms energy: -97.336326 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -27.830 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -287.737355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.737355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.737355 (E_RNA) where: Base-Base interactions energy: -198.318 where: short stacking energy: -86.036 Base-Backbone interact. energy: -0.123 local terms energy: -89.296370 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -282.926571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.926571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.926571 (E_RNA) where: Base-Base interactions energy: -197.633 where: short stacking energy: -79.605 Base-Backbone interact. energy: -0.039 local terms energy: -85.254101 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -275.470463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.470463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.470463 (E_RNA) where: Base-Base interactions energy: -182.718 where: short stacking energy: -74.236 Base-Backbone interact. energy: -0.024 local terms energy: -92.728275 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -26.544 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -270.334987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.334987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.334987 (E_RNA) where: Base-Base interactions energy: -182.855 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.011 local terms energy: -87.469764 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -101.901652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.901652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.901652 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -23.529 Base-Backbone interact. energy: 0.079 local terms energy: -58.715624 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -119.602423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.602423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.602423 (E_RNA) where: Base-Base interactions energy: -68.390 where: short stacking energy: -40.086 Base-Backbone interact. energy: -0.133 local terms energy: -51.079391 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -3.696 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -82.547834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.547834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.547834 (E_RNA) where: Base-Base interactions energy: -28.364 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.292 local terms energy: -53.891658 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -307.496827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.496827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.496827 (E_RNA) where: Base-Base interactions energy: -208.638 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.577 local terms energy: -98.281540 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.872 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -300.015676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.015676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.015676 (E_RNA) where: Base-Base interactions energy: -206.139 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.627 local terms energy: -93.249271 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -294.781805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.781805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.781805 (E_RNA) where: Base-Base interactions energy: -209.870 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.631 local terms energy: -84.279976 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -290.475225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.475225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.475225 (E_RNA) where: Base-Base interactions energy: -205.960 where: short stacking energy: -76.765 Base-Backbone interact. energy: -0.133 local terms energy: -84.382288 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -25.654 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: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -283.224489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.224489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.224489 (E_RNA) where: Base-Base interactions energy: -191.935 where: short stacking energy: -85.431 Base-Backbone interact. energy: 0.299 local terms energy: -91.588710 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -14.663 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -272.975419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.975419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.975419 (E_RNA) where: Base-Base interactions energy: -191.976 where: short stacking energy: -83.152 Base-Backbone interact. energy: -0.057 local terms energy: -80.942534 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -282.937682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.937682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.937682 (E_RNA) where: Base-Base interactions energy: -197.073 where: short stacking energy: -80.168 Base-Backbone interact. energy: 5.100 local terms energy: -90.964818 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -114.845633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.845633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.845633 (E_RNA) where: Base-Base interactions energy: -46.919 where: short stacking energy: -29.486 Base-Backbone interact. energy: 0.715 local terms energy: -68.641613 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: 2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -116.157046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.157046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.157046 (E_RNA) where: Base-Base interactions energy: -61.734 where: short stacking energy: -37.054 Base-Backbone interact. energy: 0.534 local terms energy: -54.956777 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -89.335466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.335466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.335466 (E_RNA) where: Base-Base interactions energy: -29.981 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.519 local terms energy: -58.835741 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -306.448590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.448590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.448590 (E_RNA) where: Base-Base interactions energy: -208.825 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.598 local terms energy: -97.026003 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -316.891825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.891825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.891825 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -90.215 Base-Backbone interact. energy: -0.004 local terms energy: -94.422087 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -300.624220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.624220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.624220 (E_RNA) where: Base-Base interactions energy: -206.505 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.170 local terms energy: -93.949339 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -26.115 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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -292.622863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.622863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.622863 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.021 local terms energy: -92.294617 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -291.974455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.974455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.974455 (E_RNA) where: Base-Base interactions energy: -195.834 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.003 local terms energy: -96.137346 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -280.987663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.987663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.987663 (E_RNA) where: Base-Base interactions energy: -205.265 where: short stacking energy: -76.980 Base-Backbone interact. energy: 0.807 local terms energy: -76.529668 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -283.517317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.517317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.517317 (E_RNA) where: Base-Base interactions energy: -196.914 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.005 local terms energy: -86.598382 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -25.046 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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -104.429568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.429568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.429568 (E_RNA) where: Base-Base interactions energy: -46.991 where: short stacking energy: -29.706 Base-Backbone interact. energy: 1.464 local terms energy: -58.901973 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -99.374290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.374290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.374290 (E_RNA) where: Base-Base interactions energy: -38.812 where: short stacking energy: -24.061 Base-Backbone interact. energy: 1.117 local terms energy: -61.679255 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -5.759 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: 357 Temperature: 1.350000 Total energy: -91.776474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.776474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.776474 (E_RNA) where: Base-Base interactions energy: -36.248 where: short stacking energy: -22.975 Base-Backbone interact. energy: 0.176 local terms energy: -55.704168 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -4.391 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -311.625648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.625648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.625648 (E_RNA) where: Base-Base interactions energy: -216.321 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.002 local terms energy: -95.301997 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -28.818 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -299.161376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.161376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.161376 (E_RNA) where: Base-Base interactions energy: -202.993 where: short stacking energy: -85.384 Base-Backbone interact. energy: -0.015 local terms energy: -96.153838 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -291.000196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.000196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.000196 (E_RNA) where: Base-Base interactions energy: -201.226 where: short stacking energy: -85.289 Base-Backbone interact. energy: 0.294 local terms energy: -90.068247 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -293.664252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.664252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.664252 (E_RNA) where: Base-Base interactions energy: -200.418 where: short stacking energy: -80.326 Base-Backbone interact. energy: -0.088 local terms energy: -93.158165 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -29.379 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: 358 Temperature: 1.100000 Total energy: -292.222267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.222267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.222267 (E_RNA) where: Base-Base interactions energy: -209.899 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.072 local terms energy: -82.251495 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -23.754 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -260.049614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.049614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.049614 (E_RNA) where: Base-Base interactions energy: -175.260 where: short stacking energy: -66.164 Base-Backbone interact. energy: -0.036 local terms energy: -84.753283 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -272.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.792869 (E_RNA) where: Base-Base interactions energy: -181.624 where: short stacking energy: -79.832 Base-Backbone interact. energy: 0.152 local terms energy: -91.321111 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -24.590 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -107.439024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.439024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.439024 (E_RNA) where: Base-Base interactions energy: -43.943 where: short stacking energy: -37.379 Base-Backbone interact. energy: -0.152 local terms energy: -63.343771 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -106.310926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.310926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.310926 (E_RNA) where: Base-Base interactions energy: -44.594 where: short stacking energy: -35.417 Base-Backbone interact. energy: -0.324 local terms energy: -61.393084 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -95.516761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.516761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.516761 (E_RNA) where: Base-Base interactions energy: -35.164 where: short stacking energy: -27.198 Base-Backbone interact. energy: -0.278 local terms energy: -60.074508 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -6.363 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: 359 Temperature: 0.900000 Total energy: -314.228801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.228801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.228801 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.142 local terms energy: -94.039493 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -28.139 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -300.449738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.449738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.449738 (E_RNA) where: Base-Base interactions energy: -204.087 where: short stacking energy: -83.338 Base-Backbone interact. energy: -0.572 local terms energy: -95.790514 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -29.745 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -293.378963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.378963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.378963 (E_RNA) where: Base-Base interactions energy: -205.522 where: short stacking energy: -82.551 Base-Backbone interact. energy: 0.580 local terms energy: -88.437279 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -23.916 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -293.370370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.370370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.370370 (E_RNA) where: Base-Base interactions energy: -207.149 where: short stacking energy: -94.426 Base-Backbone interact. energy: -0.312 local terms energy: -85.909748 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -277.921805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.921805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.921805 (E_RNA) where: Base-Base interactions energy: -185.342 where: short stacking energy: -79.101 Base-Backbone interact. energy: -0.022 local terms energy: -92.557648 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -25.716 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -288.340564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.340564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.340564 (E_RNA) where: Base-Base interactions energy: -193.198 where: short stacking energy: -83.788 Base-Backbone interact. energy: -0.007 local terms energy: -95.135555 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -27.598 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -271.946182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.946182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.946182 (E_RNA) where: Base-Base interactions energy: -183.167 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.059 local terms energy: -88.720877 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -104.661576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.661576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.661576 (E_RNA) where: Base-Base interactions energy: -39.099 where: short stacking energy: -39.099 Base-Backbone interact. energy: -0.242 local terms energy: -65.321223 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -92.610286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.610286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.610286 (E_RNA) where: Base-Base interactions energy: -39.114 where: short stacking energy: -35.544 Base-Backbone interact. energy: -0.333 local terms energy: -53.162498 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -113.306968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.306968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.306968 (E_RNA) where: Base-Base interactions energy: -61.646 where: short stacking energy: -26.812 Base-Backbone interact. energy: -0.384 local terms energy: -51.276947 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -7.313 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -304.864298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.864298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.864298 (E_RNA) where: Base-Base interactions energy: -209.629 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.002 local terms energy: -95.233254 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -299.766283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.766283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.766283 (E_RNA) where: Base-Base interactions energy: -207.424 where: short stacking energy: -78.842 Base-Backbone interact. energy: -0.041 local terms energy: -92.301439 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -27.578 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -296.628488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.628488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.628488 (E_RNA) where: Base-Base interactions energy: -209.726 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.010 local terms energy: -86.892599 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -284.732523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.732523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.732523 (E_RNA) where: Base-Base interactions energy: -197.912 where: short stacking energy: -78.027 Base-Backbone interact. energy: 0.319 local terms energy: -87.139086 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -282.183871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.183871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.183871 (E_RNA) where: Base-Base interactions energy: -196.387 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.075 local terms energy: -85.721177 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -284.412182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.412182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.412182 (E_RNA) where: Base-Base interactions energy: -201.726 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.060 local terms energy: -82.625671 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -220.026866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.026866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.026866 (E_RNA) where: Base-Base interactions energy: -142.237 where: short stacking energy: -55.483 Base-Backbone interact. energy: 1.261 local terms energy: -79.050423 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -98.191120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.191120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.191120 (E_RNA) where: Base-Base interactions energy: -34.053 where: short stacking energy: -33.217 Base-Backbone interact. energy: -0.298 local terms energy: -63.839471 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -102.452752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.452752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.452752 (E_RNA) where: Base-Base interactions energy: -39.359 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.106 local terms energy: -62.988163 where: bonds (distance) C4'-P energy: -8.983 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -9.093 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: 360 Temperature: 1.350000 Total energy: -85.013552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.013552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.013552 (E_RNA) where: Base-Base interactions energy: -30.087 where: short stacking energy: -22.187 Base-Backbone interact. energy: -0.142 local terms energy: -54.784121 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -6.605 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -309.641973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.641973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.641973 (E_RNA) where: Base-Base interactions energy: -216.180 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.114 local terms energy: -93.347878 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -300.376516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.376516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.376516 (E_RNA) where: Base-Base interactions energy: -207.556 where: short stacking energy: -84.288 Base-Backbone interact. energy: -0.110 local terms energy: -92.711181 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -299.106050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.106050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.106050 (E_RNA) where: Base-Base interactions energy: -210.283 where: short stacking energy: -80.963 Base-Backbone interact. energy: -0.063 local terms energy: -88.759969 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -290.873956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.873956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.873956 (E_RNA) where: Base-Base interactions energy: -204.794 where: short stacking energy: -87.545 Base-Backbone interact. energy: 0.502 local terms energy: -86.581949 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -27.199 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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -273.976176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.976176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.976176 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.053 local terms energy: -85.922343 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -3.499 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -279.089544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.089544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.089544 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.103 local terms energy: -92.694255 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -226.193637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.193637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.193637 (E_RNA) where: Base-Base interactions energy: -147.082 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.064 local terms energy: -79.048037 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -121.444837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.444837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.444837 (E_RNA) where: Base-Base interactions energy: -59.388 where: short stacking energy: -37.771 Base-Backbone interact. energy: 1.372 local terms energy: -63.429527 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -89.055034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.055034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.055034 (E_RNA) where: Base-Base interactions energy: -33.628 where: short stacking energy: -24.573 Base-Backbone interact. energy: -0.060 local terms energy: -55.366824 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 2.482 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: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -87.087282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.087282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.087282 (E_RNA) where: Base-Base interactions energy: -33.905 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.119 local terms energy: -53.062831 where: bonds (distance) C4'-P energy: -7.251 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -3.956 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -306.879760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.879760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.879760 (E_RNA) where: Base-Base interactions energy: -209.565 where: short stacking energy: -93.818 Base-Backbone interact. energy: -0.005 local terms energy: -97.310408 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -299.488367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.488367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.488367 (E_RNA) where: Base-Base interactions energy: -215.232 where: short stacking energy: -87.594 Base-Backbone interact. energy: 0.773 local terms energy: -85.029803 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -301.923712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.923712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.923712 (E_RNA) where: Base-Base interactions energy: -212.884 where: short stacking energy: -87.317 Base-Backbone interact. energy: -0.001 local terms energy: -89.038918 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -26.292 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -298.943086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.943086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.943086 (E_RNA) where: Base-Base interactions energy: -203.913 where: short stacking energy: -86.962 Base-Backbone interact. energy: 0.785 local terms energy: -95.815307 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -285.003235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.003235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.003235 (E_RNA) where: Base-Base interactions energy: -195.990 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.115 local terms energy: -88.897939 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -27.738 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -276.912627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.912627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.912627 (E_RNA) where: Base-Base interactions energy: -188.979 where: short stacking energy: -76.350 Base-Backbone interact. energy: -0.002 local terms energy: -87.931566 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -229.024090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.024090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.024090 (E_RNA) where: Base-Base interactions energy: -149.452 where: short stacking energy: -58.851 Base-Backbone interact. energy: 0.322 local terms energy: -79.893923 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -20.767 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: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -102.849761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.849761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.849761 (E_RNA) where: Base-Base interactions energy: -47.991 where: short stacking energy: -26.887 Base-Backbone interact. energy: -0.374 local terms energy: -54.485519 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -2.983 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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -104.970259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.970259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.970259 (E_RNA) where: Base-Base interactions energy: -33.777 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.211 local terms energy: -70.982218 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -89.439781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.439781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.439781 (E_RNA) where: Base-Base interactions energy: -26.885 where: short stacking energy: -27.283 Base-Backbone interact. energy: -0.080 local terms energy: -62.475285 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -11.459 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -312.613823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.613823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.613823 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.638 local terms energy: -89.771582 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -302.786608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.786608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.786608 (E_RNA) where: Base-Base interactions energy: -208.869 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.106 local terms energy: -93.811378 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -26.599 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -297.250832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.250832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.250832 (E_RNA) where: Base-Base interactions energy: -194.047 where: short stacking energy: -82.525 Base-Backbone interact. energy: -0.006 local terms energy: -103.197310 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -287.342487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.342487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.342487 (E_RNA) where: Base-Base interactions energy: -198.121 where: short stacking energy: -80.650 Base-Backbone interact. energy: -0.137 local terms energy: -89.085010 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -282.476831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.476831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.476831 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.979 local terms energy: -95.186103 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -26.361 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -273.817270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.817270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.817270 (E_RNA) where: Base-Base interactions energy: -191.322 where: short stacking energy: -77.744 Base-Backbone interact. energy: -0.099 local terms energy: -82.396134 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -24.220 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -223.148672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.148672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.148672 (E_RNA) where: Base-Base interactions energy: -145.334 where: short stacking energy: -68.823 Base-Backbone interact. energy: -0.020 local terms energy: -77.795102 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -97.586408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.586408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.586408 (E_RNA) where: Base-Base interactions energy: -41.091 where: short stacking energy: -28.392 Base-Backbone interact. energy: -0.148 local terms energy: -56.347599 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -91.997623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.997623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.997623 (E_RNA) where: Base-Base interactions energy: -43.046 where: short stacking energy: -24.062 Base-Backbone interact. energy: 0.429 local terms energy: -49.380893 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: 0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -87.775664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.775664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.775664 (E_RNA) where: Base-Base interactions energy: -31.480 where: short stacking energy: -31.480 Base-Backbone interact. energy: -0.314 local terms energy: -55.982258 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -9.340 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -303.828536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.828536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.828536 (E_RNA) where: Base-Base interactions energy: -201.941 where: short stacking energy: -78.824 Base-Backbone interact. energy: -0.222 local terms energy: -101.665261 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -26.669 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -307.663785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.663785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.663785 (E_RNA) where: Base-Base interactions energy: -206.007 where: short stacking energy: -86.276 Base-Backbone interact. energy: -0.104 local terms energy: -101.552885 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -26.514 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -290.719613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.719613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.719613 (E_RNA) where: Base-Base interactions energy: -201.654 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.095 local terms energy: -88.970564 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -23.692 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -299.640089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.640089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.640089 (E_RNA) where: Base-Base interactions energy: -214.045 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.051 local terms energy: -85.544271 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -281.794829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.794829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.794829 (E_RNA) where: Base-Base interactions energy: -202.147 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.454 local terms energy: -79.193898 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -269.167181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.167181 (E_RNA) where: Base-Base interactions energy: -187.503 where: short stacking energy: -76.290 Base-Backbone interact. energy: 1.687 local terms energy: -83.351699 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -8.428 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -23.694 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: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -285.834239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.834239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.834239 (E_RNA) where: Base-Base interactions energy: -198.323 where: short stacking energy: -70.619 Base-Backbone interact. energy: -0.001 local terms energy: -87.510335 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -23.918 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -109.505411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.505411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.505411 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -32.651 Base-Backbone interact. energy: 0.262 local terms energy: -54.564095 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -98.876013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.876013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.876013 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -18.561 Base-Backbone interact. energy: -0.230 local terms energy: -61.641300 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -8.757 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -98.890146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.890146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.890146 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -36.604 Base-Backbone interact. energy: 2.391 local terms energy: -58.287842 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -307.272629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.272629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.272629 (E_RNA) where: Base-Base interactions energy: -215.490 where: short stacking energy: -82.752 Base-Backbone interact. energy: -0.001 local terms energy: -91.781903 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -308.356299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.356299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.356299 (E_RNA) where: Base-Base interactions energy: -218.908 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.091 local terms energy: -89.357808 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -296.792296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.792296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.792296 (E_RNA) where: Base-Base interactions energy: -200.300 where: short stacking energy: -82.877 Base-Backbone interact. energy: -0.377 local terms energy: -96.115390 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -291.244466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.244466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.244466 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.014 local terms energy: -91.703972 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -13.704 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: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -275.044848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.044848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.044848 (E_RNA) where: Base-Base interactions energy: -186.698 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.064 local terms energy: -88.282419 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -24.526 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -288.471375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.471375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.471375 (E_RNA) where: Base-Base interactions energy: -200.286 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.104 local terms energy: -88.081881 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -267.458952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.458952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.458952 (E_RNA) where: Base-Base interactions energy: -186.121 where: short stacking energy: -69.580 Base-Backbone interact. energy: -0.341 local terms energy: -80.997177 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -116.033431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.033431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.033431 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -29.978 Base-Backbone interact. energy: 1.728 local terms energy: -61.111516 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -97.800171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.800171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.800171 (E_RNA) where: Base-Base interactions energy: -38.380 where: short stacking energy: -36.648 Base-Backbone interact. energy: -0.324 local terms energy: -59.095962 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -92.738820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.738820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.738820 (E_RNA) where: Base-Base interactions energy: -32.443 where: short stacking energy: -21.205 Base-Backbone interact. energy: -0.177 local terms energy: -60.119292 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -308.109138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.109138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.109138 (E_RNA) where: Base-Base interactions energy: -206.139 where: short stacking energy: -90.739 Base-Backbone interact. energy: -0.004 local terms energy: -101.966432 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -301.746813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.746813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.746813 (E_RNA) where: Base-Base interactions energy: -208.500 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.001 local terms energy: -93.245568 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -28.849 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -293.727141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.727141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.727141 (E_RNA) where: Base-Base interactions energy: -199.074 where: short stacking energy: -81.956 Base-Backbone interact. energy: -0.066 local terms energy: -94.587681 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -291.917362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.917362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.917362 (E_RNA) where: Base-Base interactions energy: -204.328 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.003 local terms energy: -87.586320 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -286.002367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.002367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.002367 (E_RNA) where: Base-Base interactions energy: -195.285 where: short stacking energy: -82.573 Base-Backbone interact. energy: 0.438 local terms energy: -91.155185 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -265.466161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.466161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.466161 (E_RNA) where: Base-Base interactions energy: -178.723 where: short stacking energy: -72.169 Base-Backbone interact. energy: -0.080 local terms energy: -86.663577 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -263.307634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.307634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.307634 (E_RNA) where: Base-Base interactions energy: -187.126 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.007 local terms energy: -76.174687 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -23.961 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -106.094630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.094630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.094630 (E_RNA) where: Base-Base interactions energy: -35.834 where: short stacking energy: -33.743 Base-Backbone interact. energy: -0.651 local terms energy: -69.609937 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -103.377496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.377496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.377496 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -27.886 Base-Backbone interact. energy: 0.065 local terms energy: -55.422037 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -94.580381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.580381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.580381 (E_RNA) where: Base-Base interactions energy: -35.923 where: short stacking energy: -27.382 Base-Backbone interact. energy: 0.420 local terms energy: -59.076486 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -309.330951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.330951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.330951 (E_RNA) where: Base-Base interactions energy: -213.735 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.582 local terms energy: -95.013786 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -300.611107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.611107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.611107 (E_RNA) where: Base-Base interactions energy: -211.719 where: short stacking energy: -84.415 Base-Backbone interact. energy: -0.065 local terms energy: -88.827642 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -25.980 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: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -295.664855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.664855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.664855 (E_RNA) where: Base-Base interactions energy: -199.542 where: short stacking energy: -79.061 Base-Backbone interact. energy: 1.651 local terms energy: -97.774369 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -291.938639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.938639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.938639 (E_RNA) where: Base-Base interactions energy: -199.442 where: short stacking energy: -82.728 Base-Backbone interact. energy: -0.007 local terms energy: -92.489091 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -27.531 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -288.416716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.416716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.416716 (E_RNA) where: Base-Base interactions energy: -189.813 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.497 local terms energy: -98.105938 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -28.462 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -270.888838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.888838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.888838 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -72.502 Base-Backbone interact. energy: -0.006 local terms energy: -88.065145 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -270.635893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.635893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.635893 (E_RNA) where: Base-Base interactions energy: -177.419 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.006 local terms energy: -93.210376 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -25.324 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -110.846393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.846393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.846393 (E_RNA) where: Base-Base interactions energy: -41.367 where: short stacking energy: -41.367 Base-Backbone interact. energy: -0.077 local terms energy: -69.402269 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -122.530771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.530771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.530771 (E_RNA) where: Base-Base interactions energy: -67.267 where: short stacking energy: -31.300 Base-Backbone interact. energy: 1.211 local terms energy: -56.474916 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -86.563847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.563847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.563847 (E_RNA) where: Base-Base interactions energy: -33.002 where: short stacking energy: -23.078 Base-Backbone interact. energy: -0.049 local terms energy: -53.512503 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -10.641 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -304.792271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.792271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.792271 (E_RNA) where: Base-Base interactions energy: -210.915 where: short stacking energy: -90.838 Base-Backbone interact. energy: -0.031 local terms energy: -93.845648 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -27.145 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -303.749416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.749416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.749416 (E_RNA) where: Base-Base interactions energy: -210.120 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.025 local terms energy: -93.604567 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -24.208 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -292.993774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.993774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.993774 (E_RNA) where: Base-Base interactions energy: -198.910 where: short stacking energy: -89.733 Base-Backbone interact. energy: -0.039 local terms energy: -94.044911 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -292.413558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.413558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.413558 (E_RNA) where: Base-Base interactions energy: -207.705 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.142 local terms energy: -84.566156 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -29.759 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -284.554882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.554882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.554882 (E_RNA) where: Base-Base interactions energy: -193.361 where: short stacking energy: -71.598 Base-Backbone interact. energy: -0.037 local terms energy: -91.157383 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -237.788915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.788915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.788915 (E_RNA) where: Base-Base interactions energy: -157.312 where: short stacking energy: -73.026 Base-Backbone interact. energy: -2.044 local terms energy: -78.432856 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -261.383198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.383198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.383198 (E_RNA) where: Base-Base interactions energy: -178.531 where: short stacking energy: -77.672 Base-Backbone interact. energy: -0.055 local terms energy: -82.797380 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -113.864491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.864491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.864491 (E_RNA) where: Base-Base interactions energy: -48.320 where: short stacking energy: -37.843 Base-Backbone interact. energy: -0.200 local terms energy: -65.344454 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -5.911 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -109.655160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.655160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.655160 (E_RNA) where: Base-Base interactions energy: -62.469 where: short stacking energy: -26.585 Base-Backbone interact. energy: 0.060 local terms energy: -47.245682 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -1.411 tors. eta vs tors. theta energy: 2.632 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -85.531972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.531972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.531972 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -33.561 Base-Backbone interact. energy: -0.166 local terms energy: -46.103414 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: 2.474 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: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -307.060268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.060268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.060268 (E_RNA) where: Base-Base interactions energy: -216.687 where: short stacking energy: -83.283 Base-Backbone interact. energy: -0.133 local terms energy: -90.240835 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -28.506 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: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -297.925219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.925219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.925219 (E_RNA) where: Base-Base interactions energy: -206.296 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.074 local terms energy: -91.554954 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -295.531629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.531629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.531629 (E_RNA) where: Base-Base interactions energy: -200.909 where: short stacking energy: -77.758 Base-Backbone interact. energy: -0.006 local terms energy: -94.616760 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -292.523728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.523728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.523728 (E_RNA) where: Base-Base interactions energy: -204.195 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.104 local terms energy: -88.224939 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -292.664603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.664603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.664603 (E_RNA) where: Base-Base interactions energy: -198.981 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.143 local terms energy: -93.540308 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -25.738 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -261.231797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.231797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.231797 (E_RNA) where: Base-Base interactions energy: -180.831 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.027 local terms energy: -80.374498 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -23.446 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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -258.660897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.660897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.660897 (E_RNA) where: Base-Base interactions energy: -176.950 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.052 local terms energy: -81.658507 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -19.084 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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -107.416939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.416939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.416939 (E_RNA) where: Base-Base interactions energy: -39.319 where: short stacking energy: -28.692 Base-Backbone interact. energy: -0.375 local terms energy: -67.723735 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -98.651669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.651669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.651669 (E_RNA) where: Base-Base interactions energy: -40.767 where: short stacking energy: -40.363 Base-Backbone interact. energy: -0.341 local terms energy: -57.543170 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -2.039 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -111.690814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.690814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.690814 (E_RNA) where: Base-Base interactions energy: -60.776 where: short stacking energy: -31.185 Base-Backbone interact. energy: -0.801 local terms energy: -50.113925 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -307.409685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.409685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.409685 (E_RNA) where: Base-Base interactions energy: -206.284 where: short stacking energy: -87.782 Base-Backbone interact. energy: -0.115 local terms energy: -101.009875 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -305.529850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.529850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.529850 (E_RNA) where: Base-Base interactions energy: -209.449 where: short stacking energy: -85.860 Base-Backbone interact. energy: -0.010 local terms energy: -96.071064 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -290.165154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.165154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.165154 (E_RNA) where: Base-Base interactions energy: -193.770 where: short stacking energy: -82.478 Base-Backbone interact. energy: -0.014 local terms energy: -96.380896 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -283.614712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.614712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.614712 (E_RNA) where: Base-Base interactions energy: -188.592 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.095 local terms energy: -94.927775 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -288.707794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.707794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.707794 (E_RNA) where: Base-Base interactions energy: -190.034 where: short stacking energy: -81.697 Base-Backbone interact. energy: -0.106 local terms energy: -98.568068 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -276.910881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.910881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.910881 (E_RNA) where: Base-Base interactions energy: -197.500 where: short stacking energy: -77.426 Base-Backbone interact. energy: 0.384 local terms energy: -79.794815 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -264.394837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.394837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.394837 (E_RNA) where: Base-Base interactions energy: -186.917 where: short stacking energy: -79.819 Base-Backbone interact. energy: -0.037 local terms energy: -77.440711 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -22.812 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -105.662739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.662739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.662739 (E_RNA) where: Base-Base interactions energy: -56.944 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.582 local terms energy: -48.136948 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -127.390231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.390231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.390231 (E_RNA) where: Base-Base interactions energy: -63.737 where: short stacking energy: -32.412 Base-Backbone interact. energy: -0.266 local terms energy: -63.387176 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -7.995 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -90.472819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.472819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.472819 (E_RNA) where: Base-Base interactions energy: -29.266 where: short stacking energy: -27.351 Base-Backbone interact. energy: -1.454 local terms energy: -59.752927 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -305.727991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.727991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.727991 (E_RNA) where: Base-Base interactions energy: -208.610 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.143 local terms energy: -96.975469 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -300.077851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.077851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.077851 (E_RNA) where: Base-Base interactions energy: -218.071 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.093 local terms energy: -81.914216 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -298.197408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.197408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.197408 (E_RNA) where: Base-Base interactions energy: -211.215 where: short stacking energy: -86.397 Base-Backbone interact. energy: 1.333 local terms energy: -88.315772 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -25.986 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -288.886670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.886670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.886670 (E_RNA) where: Base-Base interactions energy: -196.796 where: short stacking energy: -76.200 Base-Backbone interact. energy: -0.016 local terms energy: -92.074268 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -291.479326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.479326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.479326 (E_RNA) where: Base-Base interactions energy: -201.115 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.003 local terms energy: -90.361100 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -268.363254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.363254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.363254 (E_RNA) where: Base-Base interactions energy: -190.968 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.100 local terms energy: -77.295664 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -273.041570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.041570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.041570 (E_RNA) where: Base-Base interactions energy: -185.009 where: short stacking energy: -72.773 Base-Backbone interact. energy: -0.006 local terms energy: -88.026801 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -9.856 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -111.546512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.546512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.546512 (E_RNA) where: Base-Base interactions energy: -51.228 where: short stacking energy: -30.608 Base-Backbone interact. energy: -0.858 local terms energy: -59.461319 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -9.979 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: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -103.286995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.286995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.286995 (E_RNA) where: Base-Base interactions energy: -56.962 where: short stacking energy: -28.326 Base-Backbone interact. energy: -1.794 local terms energy: -44.531396 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -3.613 tors. eta vs tors. theta energy: 2.727 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -85.586226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.586226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.586226 (E_RNA) where: Base-Base interactions energy: -26.377 where: short stacking energy: -24.148 Base-Backbone interact. energy: -0.311 local terms energy: -58.898024 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -312.876372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.876372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.876372 (E_RNA) where: Base-Base interactions energy: -214.123 where: short stacking energy: -87.526 Base-Backbone interact. energy: -0.670 local terms energy: -98.083596 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -26.941 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: 372 Temperature: 0.950000 Total energy: -300.692290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.692290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.692290 (E_RNA) where: Base-Base interactions energy: -213.060 where: short stacking energy: -84.986 Base-Backbone interact. energy: -0.606 local terms energy: -87.026382 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -303.177603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.177603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.177603 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -85.995 Base-Backbone interact. energy: -0.001 local terms energy: -97.526832 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -297.577676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.577676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.577676 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.580 local terms energy: -91.754994 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -270.361422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.361422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.361422 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -78.542 Base-Backbone interact. energy: -0.021 local terms energy: -86.592171 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -277.703673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.703673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.703673 (E_RNA) where: Base-Base interactions energy: -197.510 where: short stacking energy: -82.406 Base-Backbone interact. energy: -0.032 local terms energy: -80.161222 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -23.698 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: 372 Temperature: 1.200000 Total energy: -269.395636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.395636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.395636 (E_RNA) where: Base-Base interactions energy: -179.527 where: short stacking energy: -80.650 Base-Backbone interact. energy: 0.097 local terms energy: -89.965286 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -25.996 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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -107.009197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.009197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.009197 (E_RNA) where: Base-Base interactions energy: -57.658 where: short stacking energy: -32.616 Base-Backbone interact. energy: -0.180 local terms energy: -49.170955 where: bonds (distance) C4'-P energy: -6.159 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: 0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -102.193773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.193773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.193773 (E_RNA) where: Base-Base interactions energy: -42.336 where: short stacking energy: -30.372 Base-Backbone interact. energy: -0.289 local terms energy: -59.569476 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.240 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: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -87.758198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.758198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.758198 (E_RNA) where: Base-Base interactions energy: -25.059 where: short stacking energy: -22.285 Base-Backbone interact. energy: -0.125 local terms energy: -62.574886 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -308.260569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.260569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.260569 (E_RNA) where: Base-Base interactions energy: -210.420 where: short stacking energy: -79.655 Base-Backbone interact. energy: -0.038 local terms energy: -97.801649 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -302.859534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.859534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.859534 (E_RNA) where: Base-Base interactions energy: -207.812 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.079 local terms energy: -94.968362 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -290.125116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.125116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.125116 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.114 local terms energy: -93.667869 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.860 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: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -284.055913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.055913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.055913 (E_RNA) where: Base-Base interactions energy: -198.571 where: short stacking energy: -86.124 Base-Backbone interact. energy: -0.004 local terms energy: -85.480957 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -24.512 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -280.757051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.757051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.757051 (E_RNA) where: Base-Base interactions energy: -181.877 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.249 local terms energy: -98.630192 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -26.718 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -277.458387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.458387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.458387 (E_RNA) where: Base-Base interactions energy: -188.856 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.020 local terms energy: -88.582299 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -256.838901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.838901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.838901 (E_RNA) where: Base-Base interactions energy: -176.833 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.117 local terms energy: -79.888812 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -103.659733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.659733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.659733 (E_RNA) where: Base-Base interactions energy: -42.046 where: short stacking energy: -30.963 Base-Backbone interact. energy: 3.020 local terms energy: -64.633366 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -90.272864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.272864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.272864 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -31.071 Base-Backbone interact. energy: 0.539 local terms energy: -58.018467 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -96.589382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.589382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.589382 (E_RNA) where: Base-Base interactions energy: -34.231 where: short stacking energy: -23.794 Base-Backbone interact. energy: 0.883 local terms energy: -63.242049 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -301.374122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.374122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.374122 (E_RNA) where: Base-Base interactions energy: -200.905 where: short stacking energy: -90.822 Base-Backbone interact. energy: -0.001 local terms energy: -100.467610 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -296.430536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.430536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.430536 (E_RNA) where: Base-Base interactions energy: -201.631 where: short stacking energy: -84.223 Base-Backbone interact. energy: -0.336 local terms energy: -94.463322 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -295.530999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.530999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.530999 (E_RNA) where: Base-Base interactions energy: -206.599 where: short stacking energy: -84.380 Base-Backbone interact. energy: -0.116 local terms energy: -88.815824 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -288.778112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.778112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.778112 (E_RNA) where: Base-Base interactions energy: -203.007 where: short stacking energy: -79.901 Base-Backbone interact. energy: 0.039 local terms energy: -85.810575 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -294.024639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.024639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.024639 (E_RNA) where: Base-Base interactions energy: -200.221 where: short stacking energy: -90.199 Base-Backbone interact. energy: -0.149 local terms energy: -93.654416 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -288.822594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.822594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.822594 (E_RNA) where: Base-Base interactions energy: -192.878 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.005 local terms energy: -95.939013 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -26.928 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -270.236742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.236742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.236742 (E_RNA) where: Base-Base interactions energy: -185.644 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.053 local terms energy: -84.539259 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -5.957 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -113.014593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.014593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.014593 (E_RNA) where: Base-Base interactions energy: -46.870 where: short stacking energy: -29.597 Base-Backbone interact. energy: -0.168 local terms energy: -65.976884 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -10.037 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -97.515526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.515526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.515526 (E_RNA) where: Base-Base interactions energy: -30.942 where: short stacking energy: -27.202 Base-Backbone interact. energy: -0.128 local terms energy: -66.444871 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -85.930360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.930360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.930360 (E_RNA) where: Base-Base interactions energy: -25.750 where: short stacking energy: -20.920 Base-Backbone interact. energy: -0.400 local terms energy: -59.780587 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -302.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.920710 (E_RNA) where: Base-Base interactions energy: -202.604 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.003 local terms energy: -100.314650 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -301.743880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.743880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.743880 (E_RNA) where: Base-Base interactions energy: -196.176 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.019 local terms energy: -105.548816 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -27.553 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -296.782354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.782354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.782354 (E_RNA) where: Base-Base interactions energy: -207.056 where: short stacking energy: -81.444 Base-Backbone interact. energy: -0.515 local terms energy: -89.211335 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -25.739 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: 375 Temperature: 1.050000 Total energy: -296.731040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.731040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.731040 (E_RNA) where: Base-Base interactions energy: -204.128 where: short stacking energy: -89.524 Base-Backbone interact. energy: 0.255 local terms energy: -92.857894 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -24.675 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -283.916068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.916068 (E_RNA) where: Base-Base interactions energy: -192.410 where: short stacking energy: -78.866 Base-Backbone interact. energy: -0.632 local terms energy: -90.873667 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -280.955630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.955630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.955630 (E_RNA) where: Base-Base interactions energy: -199.091 where: short stacking energy: -78.987 Base-Backbone interact. energy: -0.065 local terms energy: -81.799518 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -269.715868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.715868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.715868 (E_RNA) where: Base-Base interactions energy: -190.200 where: short stacking energy: -75.557 Base-Backbone interact. energy: -0.218 local terms energy: -79.298000 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -24.476 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: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -99.760181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.760181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.760181 (E_RNA) where: Base-Base interactions energy: -39.038 where: short stacking energy: -26.609 Base-Backbone interact. energy: -0.065 local terms energy: -60.657447 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -9.492 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -91.314364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.314364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.314364 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -32.258 Base-Backbone interact. energy: -0.180 local terms energy: -49.198538 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -97.461938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.461938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.461938 (E_RNA) where: Base-Base interactions energy: -49.268 where: short stacking energy: -23.895 Base-Backbone interact. energy: 0.184 local terms energy: -48.377862 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -0.431 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -305.650573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.650573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.650573 (E_RNA) where: Base-Base interactions energy: -205.846 where: short stacking energy: -87.699 Base-Backbone interact. energy: -0.096 local terms energy: -99.708325 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -302.431932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.431932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.431932 (E_RNA) where: Base-Base interactions energy: -213.784 where: short stacking energy: -81.697 Base-Backbone interact. energy: 0.090 local terms energy: -88.737746 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -284.186738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.186738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.186738 (E_RNA) where: Base-Base interactions energy: -197.440 where: short stacking energy: -86.804 Base-Backbone interact. energy: -0.012 local terms energy: -86.734772 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -26.523 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: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -293.818162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.818162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.818162 (E_RNA) where: Base-Base interactions energy: -206.164 where: short stacking energy: -82.264 Base-Backbone interact. energy: -0.048 local terms energy: -87.606056 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -282.222298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.222298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.222298 (E_RNA) where: Base-Base interactions energy: -196.929 where: short stacking energy: -80.247 Base-Backbone interact. energy: 0.498 local terms energy: -85.791033 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -278.374809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.374809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.374809 (E_RNA) where: Base-Base interactions energy: -198.493 where: short stacking energy: -80.564 Base-Backbone interact. energy: -0.014 local terms energy: -79.867418 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -266.541420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.541420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.541420 (E_RNA) where: Base-Base interactions energy: -183.398 where: short stacking energy: -74.564 Base-Backbone interact. energy: -0.030 local terms energy: -83.113180 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -116.943588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.943588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.943588 (E_RNA) where: Base-Base interactions energy: -50.594 where: short stacking energy: -47.786 Base-Backbone interact. energy: -0.088 local terms energy: -66.261463 where: bonds (distance) C4'-P energy: -9.381 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -12.483 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -92.708333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.708333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.708333 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -30.099 Base-Backbone interact. energy: 0.576 local terms energy: -50.354126 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: 7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -95.937580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.937580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.937580 (E_RNA) where: Base-Base interactions energy: -40.359 where: short stacking energy: -35.496 Base-Backbone interact. energy: -0.069 local terms energy: -55.509496 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -6.544 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -301.453963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.453963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.453963 (E_RNA) where: Base-Base interactions energy: -206.956 where: short stacking energy: -91.057 Base-Backbone interact. energy: -0.002 local terms energy: -94.495845 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -302.214437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.214437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.214437 (E_RNA) where: Base-Base interactions energy: -205.370 where: short stacking energy: -81.001 Base-Backbone interact. energy: -0.538 local terms energy: -96.306633 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -25.636 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -300.477539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.477539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.477539 (E_RNA) where: Base-Base interactions energy: -203.284 where: short stacking energy: -85.285 Base-Backbone interact. energy: -0.069 local terms energy: -97.124526 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -290.659781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.659781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.659781 (E_RNA) where: Base-Base interactions energy: -197.683 where: short stacking energy: -83.066 Base-Backbone interact. energy: 0.168 local terms energy: -93.144315 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -23.997 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -282.905258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.905258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.905258 (E_RNA) where: Base-Base interactions energy: -197.632 where: short stacking energy: -80.519 Base-Backbone interact. energy: -0.532 local terms energy: -84.741264 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -26.006 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: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -274.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.731378 (E_RNA) where: Base-Base interactions energy: -192.427 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.579 local terms energy: -81.725697 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -254.427562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.427562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.427562 (E_RNA) where: Base-Base interactions energy: -177.955 where: short stacking energy: -70.511 Base-Backbone interact. energy: 2.453 local terms energy: -78.926403 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -110.790980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.790980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.790980 (E_RNA) where: Base-Base interactions energy: -48.206 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.226 local terms energy: -62.359813 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -91.642842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.642842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.642842 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.036 local terms energy: -51.008210 where: bonds (distance) C4'-P energy: -9.331 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -1.626 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -101.647999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.647999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.647999 (E_RNA) where: Base-Base interactions energy: -37.816 where: short stacking energy: -24.780 Base-Backbone interact. energy: -0.120 local terms energy: -63.712006 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -2.146 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: 378 Temperature: 0.900000 Total energy: -310.366802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.366802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.366802 (E_RNA) where: Base-Base interactions energy: -210.104 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.651 local terms energy: -99.611221 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -27.248 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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -299.397039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.397039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.397039 (E_RNA) where: Base-Base interactions energy: -203.442 where: short stacking energy: -86.309 Base-Backbone interact. energy: -0.002 local terms energy: -95.953210 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -292.929762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.929762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.929762 (E_RNA) where: Base-Base interactions energy: -197.974 where: short stacking energy: -86.099 Base-Backbone interact. energy: -0.007 local terms energy: -94.949366 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -292.028710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.028710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.028710 (E_RNA) where: Base-Base interactions energy: -205.942 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.015 local terms energy: -86.071654 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -25.726 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -283.655715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.655715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.655715 (E_RNA) where: Base-Base interactions energy: -195.532 where: short stacking energy: -84.272 Base-Backbone interact. energy: -0.052 local terms energy: -88.071929 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -26.643 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -264.956204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.956204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.956204 (E_RNA) where: Base-Base interactions energy: -180.699 where: short stacking energy: -76.848 Base-Backbone interact. energy: -0.001 local terms energy: -84.255666 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -23.765 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -263.026128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.026128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.026128 (E_RNA) where: Base-Base interactions energy: -181.116 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.030 local terms energy: -81.880831 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -107.643160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.643160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.643160 (E_RNA) where: Base-Base interactions energy: -46.609 where: short stacking energy: -18.499 Base-Backbone interact. energy: -0.182 local terms energy: -60.851828 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: 2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -95.446390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.446390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.446390 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -18.750 Base-Backbone interact. energy: 1.098 local terms energy: -55.233892 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -10.002 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: 2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -87.990055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.990055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.990055 (E_RNA) where: Base-Base interactions energy: -31.939 where: short stacking energy: -31.205 Base-Backbone interact. energy: 0.352 local terms energy: -56.403253 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -7.160 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -307.627154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.627154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.627154 (E_RNA) where: Base-Base interactions energy: -214.222 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.007 local terms energy: -93.398273 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -299.386060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.386060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.386060 (E_RNA) where: Base-Base interactions energy: -204.066 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.063 local terms energy: -95.257066 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -291.049217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.049217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.049217 (E_RNA) where: Base-Base interactions energy: -194.661 where: short stacking energy: -78.849 Base-Backbone interact. energy: -0.076 local terms energy: -96.312179 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -292.835627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.835627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.835627 (E_RNA) where: Base-Base interactions energy: -199.224 where: short stacking energy: -78.953 Base-Backbone interact. energy: -0.021 local terms energy: -93.590791 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -9.529 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: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -281.086813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.086813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.086813 (E_RNA) where: Base-Base interactions energy: -191.875 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.101 local terms energy: -89.110919 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -279.859002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.859002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.859002 (E_RNA) where: Base-Base interactions energy: -188.832 where: short stacking energy: -75.923 Base-Backbone interact. energy: -0.476 local terms energy: -90.550752 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -260.721644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.721644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.721644 (E_RNA) where: Base-Base interactions energy: -174.088 where: short stacking energy: -80.160 Base-Backbone interact. energy: 0.003 local terms energy: -86.636641 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -25.238 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: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -124.014195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.014195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.014195 (E_RNA) where: Base-Base interactions energy: -53.259 where: short stacking energy: -44.737 Base-Backbone interact. energy: -0.108 local terms energy: -70.646459 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -97.518348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.518348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.518348 (E_RNA) where: Base-Base interactions energy: -36.684 where: short stacking energy: -30.725 Base-Backbone interact. energy: -0.188 local terms energy: -60.646852 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -101.843794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.843794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.843794 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.087 local terms energy: -55.554829 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -9.691 flat angles P-C4'-P energy: -1.858 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -308.933294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.933294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.933294 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -82.479 Base-Backbone interact. energy: -0.007 local terms energy: -97.696051 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -301.685172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.685172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.685172 (E_RNA) where: Base-Base interactions energy: -201.314 where: short stacking energy: -83.264 Base-Backbone interact. energy: 0.195 local terms energy: -100.566639 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -299.738079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.738079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.738079 (E_RNA) where: Base-Base interactions energy: -206.717 where: short stacking energy: -82.603 Base-Backbone interact. energy: -0.003 local terms energy: -93.018068 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -23.680 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: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -284.985827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.985827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.985827 (E_RNA) where: Base-Base interactions energy: -188.856 where: short stacking energy: -76.180 Base-Backbone interact. energy: -0.001 local terms energy: -96.128195 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -288.337769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.337769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.337769 (E_RNA) where: Base-Base interactions energy: -194.807 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.001 local terms energy: -93.529641 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -276.627196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.627196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.627196 (E_RNA) where: Base-Base interactions energy: -193.607 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.174 local terms energy: -82.846417 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -2.996 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -263.328589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.328589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.328589 (E_RNA) where: Base-Base interactions energy: -179.105 where: short stacking energy: -78.686 Base-Backbone interact. energy: -0.097 local terms energy: -84.126950 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -102.760317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.760317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.760317 (E_RNA) where: Base-Base interactions energy: -48.563 where: short stacking energy: -29.369 Base-Backbone interact. energy: 0.046 local terms energy: -54.243275 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -98.618276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.618276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.618276 (E_RNA) where: Base-Base interactions energy: -41.189 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.013 local terms energy: -57.415310 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -6.176 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: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -92.041052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.041052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.041052 (E_RNA) where: Base-Base interactions energy: -43.505 where: short stacking energy: -24.715 Base-Backbone interact. energy: -0.250 local terms energy: -48.286302 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: 3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -309.575837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.575837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.575837 (E_RNA) where: Base-Base interactions energy: -206.988 where: short stacking energy: -84.638 Base-Backbone interact. energy: -0.898 local terms energy: -101.689971 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -303.754692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.754692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.754692 (E_RNA) where: Base-Base interactions energy: -209.178 where: short stacking energy: -80.291 Base-Backbone interact. energy: -0.087 local terms energy: -94.489780 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -26.139 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -297.544174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.544174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.544174 (E_RNA) where: Base-Base interactions energy: -213.048 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.103 local terms energy: -84.392861 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -9.312 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: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -285.752856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.752856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.752856 (E_RNA) where: Base-Base interactions energy: -194.913 where: short stacking energy: -83.061 Base-Backbone interact. energy: -0.003 local terms energy: -90.836438 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -292.688265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.688265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.688265 (E_RNA) where: Base-Base interactions energy: -203.614 where: short stacking energy: -82.798 Base-Backbone interact. energy: -0.276 local terms energy: -88.797690 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -27.247 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -272.795593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.795593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.795593 (E_RNA) where: Base-Base interactions energy: -181.850 where: short stacking energy: -77.249 Base-Backbone interact. energy: -0.647 local terms energy: -90.298731 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -241.408409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.408409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.408409 (E_RNA) where: Base-Base interactions energy: -173.445 where: short stacking energy: -64.392 Base-Backbone interact. energy: -0.083 local terms energy: -67.880926 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -110.589027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.589027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.589027 (E_RNA) where: Base-Base interactions energy: -61.038 where: short stacking energy: -34.838 Base-Backbone interact. energy: -0.188 local terms energy: -49.363192 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -103.762406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.762406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.762406 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -33.064 Base-Backbone interact. energy: -0.180 local terms energy: -67.909324 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -85.897993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.897993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.897993 (E_RNA) where: Base-Base interactions energy: -27.804 where: short stacking energy: -26.238 Base-Backbone interact. energy: -0.219 local terms energy: -57.874902 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -4.590 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: 382 Temperature: 0.900000 Total energy: -301.614102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.614102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.614102 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.007 local terms energy: -95.614809 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -299.638226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.638226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.638226 (E_RNA) where: Base-Base interactions energy: -204.134 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.091 local terms energy: -95.412785 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -24.965 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: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -290.162080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.162080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.162080 (E_RNA) where: Base-Base interactions energy: -192.337 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.087 local terms energy: -97.738543 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -290.015147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.015147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.015147 (E_RNA) where: Base-Base interactions energy: -198.645 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.102 local terms energy: -91.268487 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -26.200 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -274.864171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.864171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.864171 (E_RNA) where: Base-Base interactions energy: -195.419 where: short stacking energy: -84.777 Base-Backbone interact. energy: -0.098 local terms energy: -79.347132 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -279.514160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.514160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.514160 (E_RNA) where: Base-Base interactions energy: -193.795 where: short stacking energy: -89.852 Base-Backbone interact. energy: -0.054 local terms energy: -85.665501 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -243.802393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.802393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.802393 (E_RNA) where: Base-Base interactions energy: -162.329 where: short stacking energy: -63.503 Base-Backbone interact. energy: -0.557 local terms energy: -80.915852 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -116.923339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.923339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.923339 (E_RNA) where: Base-Base interactions energy: -55.446 where: short stacking energy: -36.518 Base-Backbone interact. energy: -0.018 local terms energy: -61.459207 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -5.258 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -90.969580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.969580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.969580 (E_RNA) where: Base-Base interactions energy: -42.112 where: short stacking energy: -33.445 Base-Backbone interact. energy: -1.095 local terms energy: -47.762948 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: 1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -94.665027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.665027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.665027 (E_RNA) where: Base-Base interactions energy: -32.739 where: short stacking energy: -30.787 Base-Backbone interact. energy: -0.084 local terms energy: -61.841523 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -306.687740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.687740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687740 (E_RNA) where: Base-Base interactions energy: -212.568 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.117 local terms energy: -94.002870 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -300.423624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.423624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.423624 (E_RNA) where: Base-Base interactions energy: -205.675 where: short stacking energy: -81.689 Base-Backbone interact. energy: -0.004 local terms energy: -94.745026 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -28.276 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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -293.882074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.882074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.882074 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -90.835 Base-Backbone interact. energy: 2.479 local terms energy: -92.240705 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -283.521297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.521297 (E_RNA) where: Base-Base interactions energy: -198.916 where: short stacking energy: -88.612 Base-Backbone interact. energy: -0.648 local terms energy: -83.957181 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -26.214 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: 383 Temperature: 1.100000 Total energy: -283.130760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.130760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.130760 (E_RNA) where: Base-Base interactions energy: -201.782 where: short stacking energy: -79.151 Base-Backbone interact. energy: -0.090 local terms energy: -81.259039 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -11.390 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -255.156330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.156330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.156330 (E_RNA) where: Base-Base interactions energy: -172.740 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.742 local terms energy: -81.674308 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -269.225968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.225968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.225968 (E_RNA) where: Base-Base interactions energy: -192.856 where: short stacking energy: -80.209 Base-Backbone interact. energy: -0.091 local terms energy: -76.279735 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -27.970 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -98.185236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.185236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.185236 (E_RNA) where: Base-Base interactions energy: -40.897 where: short stacking energy: -33.229 Base-Backbone interact. energy: -0.058 local terms energy: -57.230063 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -4.396 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -105.258262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.258262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.258262 (E_RNA) where: Base-Base interactions energy: -37.779 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.066 local terms energy: -67.413023 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -93.171909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.171909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.171909 (E_RNA) where: Base-Base interactions energy: -34.858 where: short stacking energy: -30.341 Base-Backbone interact. energy: 0.641 local terms energy: -58.955273 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -304.586621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.586621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.586621 (E_RNA) where: Base-Base interactions energy: -206.491 where: short stacking energy: -92.237 Base-Backbone interact. energy: -0.084 local terms energy: -98.011329 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -300.156247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.156247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.156247 (E_RNA) where: Base-Base interactions energy: -203.549 where: short stacking energy: -83.579 Base-Backbone interact. energy: -0.004 local terms energy: -96.602908 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -290.344363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.344363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.344363 (E_RNA) where: Base-Base interactions energy: -203.635 where: short stacking energy: -83.375 Base-Backbone interact. energy: -0.091 local terms energy: -86.618732 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -25.072 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: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -278.248037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.248037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.248037 (E_RNA) where: Base-Base interactions energy: -188.926 where: short stacking energy: -80.878 Base-Backbone interact. energy: 0.056 local terms energy: -89.378137 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -9.568 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -290.527622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.527622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.527622 (E_RNA) where: Base-Base interactions energy: -200.339 where: short stacking energy: -81.433 Base-Backbone interact. energy: -0.043 local terms energy: -90.145157 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -278.910961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.910961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.910961 (E_RNA) where: Base-Base interactions energy: -194.774 where: short stacking energy: -76.818 Base-Backbone interact. energy: -0.852 local terms energy: -83.285379 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -252.514250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.514250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.514250 (E_RNA) where: Base-Base interactions energy: -170.361 where: short stacking energy: -73.618 Base-Backbone interact. energy: -0.132 local terms energy: -82.021000 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -95.256612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.256612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.256612 (E_RNA) where: Base-Base interactions energy: -41.752 where: short stacking energy: -38.096 Base-Backbone interact. energy: -0.396 local terms energy: -53.108147 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -9.434 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -11.786 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: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -103.467859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.467859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.467859 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -39.273 Base-Backbone interact. energy: -0.191 local terms energy: -61.365536 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -10.067 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -100.730334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.730334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.730334 (E_RNA) where: Base-Base interactions energy: -45.648 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.055 local terms energy: -55.027249 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -9.564 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -306.829407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.829407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.829407 (E_RNA) where: Base-Base interactions energy: -208.982 where: short stacking energy: -83.514 Base-Backbone interact. energy: -0.007 local terms energy: -97.840116 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -26.872 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -304.215755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.215755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.215755 (E_RNA) where: Base-Base interactions energy: -208.671 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.012 local terms energy: -95.533007 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -298.122385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.122385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.122385 (E_RNA) where: Base-Base interactions energy: -209.137 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.086 local terms energy: -88.899610 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -276.621132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.621132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.621132 (E_RNA) where: Base-Base interactions energy: -189.105 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.050 local terms energy: -87.465529 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -21.026 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -280.296412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.296412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.296412 (E_RNA) where: Base-Base interactions energy: -200.105 where: short stacking energy: -76.753 Base-Backbone interact. energy: -0.316 local terms energy: -79.875368 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -260.593560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.593560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.593560 (E_RNA) where: Base-Base interactions energy: -186.460 where: short stacking energy: -72.911 Base-Backbone interact. energy: -0.129 local terms energy: -74.004381 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -273.005430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.005430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.005430 (E_RNA) where: Base-Base interactions energy: -183.991 where: short stacking energy: -79.254 Base-Backbone interact. energy: -0.007 local terms energy: -89.007345 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -116.982917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.982917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.982917 (E_RNA) where: Base-Base interactions energy: -58.544 where: short stacking energy: -35.324 Base-Backbone interact. energy: -0.165 local terms energy: -58.273989 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -6.079 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -86.406631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.406631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.406631 (E_RNA) where: Base-Base interactions energy: -30.196 where: short stacking energy: -14.708 Base-Backbone interact. energy: 0.132 local terms energy: -56.342449 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: 3.498 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: 385 Temperature: 1.350000 Total energy: -111.647187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.647187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.647187 (E_RNA) where: Base-Base interactions energy: -57.927 where: short stacking energy: -22.222 Base-Backbone interact. energy: -0.573 local terms energy: -53.147084 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -13.024 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -308.673196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.673196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.673196 (E_RNA) where: Base-Base interactions energy: -207.410 where: short stacking energy: -85.563 Base-Backbone interact. energy: -0.070 local terms energy: -101.192593 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -299.856912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.856912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.856912 (E_RNA) where: Base-Base interactions energy: -203.250 where: short stacking energy: -83.424 Base-Backbone interact. energy: -0.044 local terms energy: -96.562689 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -302.290945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.290945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.290945 (E_RNA) where: Base-Base interactions energy: -206.343 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.320 local terms energy: -95.628228 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -290.031645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.031645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.031645 (E_RNA) where: Base-Base interactions energy: -196.282 where: short stacking energy: -83.491 Base-Backbone interact. energy: -0.002 local terms energy: -93.747556 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -270.856323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.856323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.856323 (E_RNA) where: Base-Base interactions energy: -190.107 where: short stacking energy: -68.533 Base-Backbone interact. energy: -0.021 local terms energy: -80.728015 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -285.361527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.361527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.361527 (E_RNA) where: Base-Base interactions energy: -196.646 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.422 local terms energy: -88.293711 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -23.581 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -274.654160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.654160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.654160 (E_RNA) where: Base-Base interactions energy: -186.887 where: short stacking energy: -77.007 Base-Backbone interact. energy: -0.008 local terms energy: -87.758701 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -24.581 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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -133.585618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.585618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.585618 (E_RNA) where: Base-Base interactions energy: -64.969 where: short stacking energy: -39.206 Base-Backbone interact. energy: 1.451 local terms energy: -70.068100 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -145.061116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.061116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.061116 (E_RNA) where: Base-Base interactions energy: -80.992 where: short stacking energy: -31.424 Base-Backbone interact. energy: -0.245 local terms energy: -63.824271 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -87.781457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.781457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.781457 (E_RNA) where: Base-Base interactions energy: -37.036 where: short stacking energy: -37.036 Base-Backbone interact. energy: -0.911 local terms energy: -49.834987 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -2.937 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -314.385567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385567 (E_RNA) where: Base-Base interactions energy: -215.556 where: short stacking energy: -85.759 Base-Backbone interact. energy: -0.502 local terms energy: -98.327467 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -296.674160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.674160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.674160 (E_RNA) where: Base-Base interactions energy: -203.561 where: short stacking energy: -82.765 Base-Backbone interact. energy: -0.439 local terms energy: -92.674081 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -24.130 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -297.541803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.541803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.541803 (E_RNA) where: Base-Base interactions energy: -207.452 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.159 local terms energy: -89.930069 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -296.736437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.736437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.736437 (E_RNA) where: Base-Base interactions energy: -200.872 where: short stacking energy: -86.553 Base-Backbone interact. energy: -0.001 local terms energy: -95.863051 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -270.786353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.786353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.786353 (E_RNA) where: Base-Base interactions energy: -188.167 where: short stacking energy: -73.329 Base-Backbone interact. energy: -0.126 local terms energy: -82.493692 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -255.439121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.439121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.439121 (E_RNA) where: Base-Base interactions energy: -171.950 where: short stacking energy: -63.189 Base-Backbone interact. energy: 1.139 local terms energy: -84.628750 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -275.856193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856193 (E_RNA) where: Base-Base interactions energy: -194.806 where: short stacking energy: -76.923 Base-Backbone interact. energy: -0.010 local terms energy: -81.039540 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -24.378 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -104.433635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.433635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.433635 (E_RNA) where: Base-Base interactions energy: -44.953 where: short stacking energy: -22.636 Base-Backbone interact. energy: -0.199 local terms energy: -59.281490 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -95.864540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.864540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.864540 (E_RNA) where: Base-Base interactions energy: -45.158 where: short stacking energy: -35.084 Base-Backbone interact. energy: -0.507 local terms energy: -50.199271 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -92.422461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.422461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.422461 (E_RNA) where: Base-Base interactions energy: -34.387 where: short stacking energy: -34.387 Base-Backbone interact. energy: 0.068 local terms energy: -58.103251 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -307.635678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.635678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.635678 (E_RNA) where: Base-Base interactions energy: -208.853 where: short stacking energy: -82.846 Base-Backbone interact. energy: 0.100 local terms energy: -98.882406 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -303.281396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.281396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.281396 (E_RNA) where: Base-Base interactions energy: -204.519 where: short stacking energy: -85.270 Base-Backbone interact. energy: -0.001 local terms energy: -98.761607 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -296.819516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.819516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.819516 (E_RNA) where: Base-Base interactions energy: -200.395 where: short stacking energy: -84.903 Base-Backbone interact. energy: -0.001 local terms energy: -96.422870 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -287.716011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.716011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.716011 (E_RNA) where: Base-Base interactions energy: -193.038 where: short stacking energy: -80.563 Base-Backbone interact. energy: -0.073 local terms energy: -94.605462 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -270.543286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.543286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.543286 (E_RNA) where: Base-Base interactions energy: -184.275 where: short stacking energy: -67.006 Base-Backbone interact. energy: -0.602 local terms energy: -85.666081 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -281.706288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.706288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.706288 (E_RNA) where: Base-Base interactions energy: -195.016 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.040 local terms energy: -86.650639 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -267.494290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.494290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.494290 (E_RNA) where: Base-Base interactions energy: -186.037 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.113 local terms energy: -81.344073 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -103.355630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.355630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.355630 (E_RNA) where: Base-Base interactions energy: -39.739 where: short stacking energy: -33.315 Base-Backbone interact. energy: -0.198 local terms energy: -63.418621 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -109.818963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.818963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.818963 (E_RNA) where: Base-Base interactions energy: -54.694 where: short stacking energy: -23.267 Base-Backbone interact. energy: -1.146 local terms energy: -53.979265 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: 1.468 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: 388 Temperature: 1.350000 Total energy: -93.706020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.706020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.706020 (E_RNA) where: Base-Base interactions energy: -30.981 where: short stacking energy: -14.320 Base-Backbone interact. energy: 0.086 local terms energy: -62.811355 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -307.913175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.913175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.913175 (E_RNA) where: Base-Base interactions energy: -214.410 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.338 local terms energy: -93.165717 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -304.164807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.164807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.164807 (E_RNA) where: Base-Base interactions energy: -212.750 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.058 local terms energy: -91.356873 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -27.638 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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -290.148524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.148524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.148524 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.004 local terms energy: -94.669040 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -286.501189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.501189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.501189 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.060 local terms energy: -83.210641 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -293.771503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.771503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.771503 (E_RNA) where: Base-Base interactions energy: -196.117 where: short stacking energy: -80.749 Base-Backbone interact. energy: -0.180 local terms energy: -97.473834 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -283.205350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.205350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.205350 (E_RNA) where: Base-Base interactions energy: -200.978 where: short stacking energy: -81.420 Base-Backbone interact. energy: -0.032 local terms energy: -82.195892 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -1.119 tors. eta vs tors. theta energy: -27.119 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: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -272.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.895645 (E_RNA) where: Base-Base interactions energy: -189.243 where: short stacking energy: -77.877 Base-Backbone interact. energy: -0.004 local terms energy: -83.648223 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -109.828973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.828973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.828973 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -23.146 Base-Backbone interact. energy: -0.414 local terms energy: -54.210783 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -90.436693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.436693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.436693 (E_RNA) where: Base-Base interactions energy: -39.369 where: short stacking energy: -22.782 Base-Backbone interact. energy: 3.015 local terms energy: -54.082210 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -10.067 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: 389 Temperature: 1.350000 Total energy: -94.370031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.370031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.370031 (E_RNA) where: Base-Base interactions energy: -41.239 where: short stacking energy: -20.182 Base-Backbone interact. energy: -0.966 local terms energy: -52.165276 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -306.578705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.578705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.578705 (E_RNA) where: Base-Base interactions energy: -210.458 where: short stacking energy: -84.281 Base-Backbone interact. energy: -0.008 local terms energy: -96.113042 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -304.823153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.823153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.823153 (E_RNA) where: Base-Base interactions energy: -213.641 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.104 local terms energy: -91.078842 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -27.530 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: 390 Temperature: 1.000000 Total energy: -294.399309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.399309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.399309 (E_RNA) where: Base-Base interactions energy: -200.327 where: short stacking energy: -87.729 Base-Backbone interact. energy: -0.011 local terms energy: -94.061621 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -296.624635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.624635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.624635 (E_RNA) where: Base-Base interactions energy: -199.698 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.015 local terms energy: -96.911505 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -281.991558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.991558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.991558 (E_RNA) where: Base-Base interactions energy: -193.096 where: short stacking energy: -85.028 Base-Backbone interact. energy: 0.073 local terms energy: -88.969312 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -12.416 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -286.177254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.177254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.177254 (E_RNA) where: Base-Base interactions energy: -199.252 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.283 local terms energy: -86.642743 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -279.697329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.697329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.697329 (E_RNA) where: Base-Base interactions energy: -187.069 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.008 local terms energy: -92.620320 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -99.275976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.275976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.275976 (E_RNA) where: Base-Base interactions energy: -46.916 where: short stacking energy: -19.711 Base-Backbone interact. energy: -1.134 local terms energy: -51.226339 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -1.145 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -96.077599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.077599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.077599 (E_RNA) where: Base-Base interactions energy: -45.923 where: short stacking energy: -33.915 Base-Backbone interact. energy: -0.379 local terms energy: -49.775290 where: bonds (distance) C4'-P energy: -8.345 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -4.820 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: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -83.483015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.483015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.483015 (E_RNA) where: Base-Base interactions energy: -31.078 where: short stacking energy: -16.541 Base-Backbone interact. energy: 1.187 local terms energy: -53.592524 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -309.652263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.652263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.652263 (E_RNA) where: Base-Base interactions energy: -211.363 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.104 local terms energy: -98.185202 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -294.957124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.957124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.957124 (E_RNA) where: Base-Base interactions energy: -206.421 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.003 local terms energy: -88.533060 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -25.183 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: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -300.694662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.694662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.694662 (E_RNA) where: Base-Base interactions energy: -208.124 where: short stacking energy: -79.767 Base-Backbone interact. energy: 0.849 local terms energy: -93.419840 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -278.809500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.809500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.809500 (E_RNA) where: Base-Base interactions energy: -198.200 where: short stacking energy: -87.560 Base-Backbone interact. energy: -0.002 local terms energy: -80.607337 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -27.018 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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -290.978265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.978265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.978265 (E_RNA) where: Base-Base interactions energy: -191.686 where: short stacking energy: -78.226 Base-Backbone interact. energy: -0.097 local terms energy: -99.195908 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -26.630 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -273.245597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.245597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.245597 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -72.588 Base-Backbone interact. energy: 0.610 local terms energy: -80.701610 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -267.078976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.078976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.078976 (E_RNA) where: Base-Base interactions energy: -183.105 where: short stacking energy: -80.445 Base-Backbone interact. energy: -0.340 local terms energy: -83.634741 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -103.600122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.600122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.600122 (E_RNA) where: Base-Base interactions energy: -36.822 where: short stacking energy: -32.868 Base-Backbone interact. energy: -0.597 local terms energy: -66.180692 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -12.303 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -97.153496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.153496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.153496 (E_RNA) where: Base-Base interactions energy: -32.011 where: short stacking energy: -13.109 Base-Backbone interact. energy: -0.233 local terms energy: -64.909306 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -90.828125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.828125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.828125 (E_RNA) where: Base-Base interactions energy: -45.057 where: short stacking energy: -23.887 Base-Backbone interact. energy: -0.173 local terms energy: -45.598781 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -7.307 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -6.636 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: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -304.341798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.341798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.341798 (E_RNA) where: Base-Base interactions energy: -201.818 where: short stacking energy: -79.413 Base-Backbone interact. energy: -0.010 local terms energy: -102.513893 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -306.500333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.500333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.500333 (E_RNA) where: Base-Base interactions energy: -213.481 where: short stacking energy: -89.926 Base-Backbone interact. energy: -0.008 local terms energy: -93.011711 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -294.279060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.279060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.279060 (E_RNA) where: Base-Base interactions energy: -197.002 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.028 local terms energy: -97.248250 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -28.950 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -294.858919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.858919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.858919 (E_RNA) where: Base-Base interactions energy: -202.550 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.005 local terms energy: -92.303308 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -281.353351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.353351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.353351 (E_RNA) where: Base-Base interactions energy: -193.977 where: short stacking energy: -82.164 Base-Backbone interact. energy: -0.515 local terms energy: -86.861481 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -264.907951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.907951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.907951 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.018 local terms energy: -83.825712 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -286.594275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.594275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.594275 (E_RNA) where: Base-Base interactions energy: -188.064 where: short stacking energy: -78.701 Base-Backbone interact. energy: -0.142 local terms energy: -98.387811 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -27.684 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: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -103.692432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.692432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.692432 (E_RNA) where: Base-Base interactions energy: -34.477 where: short stacking energy: -29.899 Base-Backbone interact. energy: -0.122 local terms energy: -69.093788 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -13.079 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -109.650374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.650374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.650374 (E_RNA) where: Base-Base interactions energy: -55.564 where: short stacking energy: -27.237 Base-Backbone interact. energy: -0.368 local terms energy: -53.718586 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -104.202992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.202992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.202992 (E_RNA) where: Base-Base interactions energy: -43.887 where: short stacking energy: -24.271 Base-Backbone interact. energy: -0.658 local terms energy: -59.658710 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -307.109773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.109773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.109773 (E_RNA) where: Base-Base interactions energy: -215.351 where: short stacking energy: -88.621 Base-Backbone interact. energy: -0.001 local terms energy: -91.757591 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -303.946241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.946241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.946241 (E_RNA) where: Base-Base interactions energy: -209.402 where: short stacking energy: -87.752 Base-Backbone interact. energy: -0.002 local terms energy: -94.541740 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -292.744230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.744230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.744230 (E_RNA) where: Base-Base interactions energy: -200.724 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.011 local terms energy: -92.008862 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -287.255015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.255015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.255015 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -81.151 Base-Backbone interact. energy: -0.005 local terms energy: -87.621707 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -279.265997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.265997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.265997 (E_RNA) where: Base-Base interactions energy: -185.925 where: short stacking energy: -81.932 Base-Backbone interact. energy: -0.163 local terms energy: -93.177939 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -29.855 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -276.266731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.266731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.266731 (E_RNA) where: Base-Base interactions energy: -183.354 where: short stacking energy: -77.901 Base-Backbone interact. energy: -0.082 local terms energy: -92.831552 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -274.636674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.636674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.636674 (E_RNA) where: Base-Base interactions energy: -191.983 where: short stacking energy: -78.287 Base-Backbone interact. energy: 0.845 local terms energy: -83.498702 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -117.232309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.232309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.232309 (E_RNA) where: Base-Base interactions energy: -49.999 where: short stacking energy: -37.777 Base-Backbone interact. energy: -0.085 local terms energy: -67.148195 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -5.150 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -96.725025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.725025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.725025 (E_RNA) where: Base-Base interactions energy: -42.037 where: short stacking energy: -29.439 Base-Backbone interact. energy: -0.151 local terms energy: -54.536855 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -95.738733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.738733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.738733 (E_RNA) where: Base-Base interactions energy: -37.758 where: short stacking energy: -29.875 Base-Backbone interact. energy: -0.035 local terms energy: -57.945693 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -306.976298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.976298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.976298 (E_RNA) where: Base-Base interactions energy: -218.474 where: short stacking energy: -93.453 Base-Backbone interact. energy: 0.436 local terms energy: -88.938861 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -301.747922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.747922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.747922 (E_RNA) where: Base-Base interactions energy: -207.995 where: short stacking energy: -80.503 Base-Backbone interact. energy: -1.545 local terms energy: -92.207616 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -28.489 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: 394 Temperature: 1.000000 Total energy: -298.842137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.842137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.842137 (E_RNA) where: Base-Base interactions energy: -207.805 where: short stacking energy: -80.919 Base-Backbone interact. energy: -0.646 local terms energy: -90.391663 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -295.738186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.738186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.738186 (E_RNA) where: Base-Base interactions energy: -209.229 where: short stacking energy: -90.200 Base-Backbone interact. energy: -0.006 local terms energy: -86.502708 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -279.574858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.574858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.574858 (E_RNA) where: Base-Base interactions energy: -196.001 where: short stacking energy: -80.037 Base-Backbone interact. energy: -0.004 local terms energy: -83.569701 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -277.844994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.844994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.844994 (E_RNA) where: Base-Base interactions energy: -194.076 where: short stacking energy: -77.143 Base-Backbone interact. energy: -0.186 local terms energy: -83.583311 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -264.788668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.788668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.788668 (E_RNA) where: Base-Base interactions energy: -182.179 where: short stacking energy: -72.155 Base-Backbone interact. energy: -1.148 local terms energy: -81.461470 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -8.804 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: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -104.744146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.744146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.744146 (E_RNA) where: Base-Base interactions energy: -54.657 where: short stacking energy: -45.646 Base-Backbone interact. energy: 0.976 local terms energy: -51.062997 where: bonds (distance) C4'-P energy: -4.392 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -105.303105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.303105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.303105 (E_RNA) where: Base-Base interactions energy: -39.336 where: short stacking energy: -27.747 Base-Backbone interact. energy: 0.342 local terms energy: -66.308967 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -92.611279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.611279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.611279 (E_RNA) where: Base-Base interactions energy: -39.992 where: short stacking energy: -32.759 Base-Backbone interact. energy: -0.269 local terms energy: -52.350561 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -0.735 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: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -308.660590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.660590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.660590 (E_RNA) where: Base-Base interactions energy: -215.139 where: short stacking energy: -87.206 Base-Backbone interact. energy: -0.004 local terms energy: -93.518066 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -301.619083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.619083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.619083 (E_RNA) where: Base-Base interactions energy: -216.558 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.027 local terms energy: -85.033288 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -25.635 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -295.598508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.598508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.598508 (E_RNA) where: Base-Base interactions energy: -197.206 where: short stacking energy: -89.250 Base-Backbone interact. energy: -0.086 local terms energy: -98.306161 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -12.530 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -294.268013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.268013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.268013 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -78.939 Base-Backbone interact. energy: -1.334 local terms energy: -96.127698 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -275.690483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.690483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.690483 (E_RNA) where: Base-Base interactions energy: -191.412 where: short stacking energy: -73.556 Base-Backbone interact. energy: -0.102 local terms energy: -84.175742 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -274.181564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.181564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.181564 (E_RNA) where: Base-Base interactions energy: -186.661 where: short stacking energy: -82.004 Base-Backbone interact. energy: -0.050 local terms energy: -87.471102 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -265.574167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.574167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.574167 (E_RNA) where: Base-Base interactions energy: -190.199 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.133 local terms energy: -75.242112 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -108.366302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.366302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.366302 (E_RNA) where: Base-Base interactions energy: -45.153 where: short stacking energy: -24.703 Base-Backbone interact. energy: -0.857 local terms energy: -62.355787 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -7.576 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -89.352699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.352699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.352699 (E_RNA) where: Base-Base interactions energy: -28.078 where: short stacking energy: -24.937 Base-Backbone interact. energy: -0.783 local terms energy: -60.492176 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -12.688 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: 395 Temperature: 1.350000 Total energy: -124.572328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.572328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.572328 (E_RNA) where: Base-Base interactions energy: -65.222 where: short stacking energy: -28.701 Base-Backbone interact. energy: -0.324 local terms energy: -59.026408 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -7.372 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: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -304.558582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.558582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.558582 (E_RNA) where: Base-Base interactions energy: -210.860 where: short stacking energy: -89.609 Base-Backbone interact. energy: -0.057 local terms energy: -93.640981 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -24.292 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -300.075270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.075270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.075270 (E_RNA) where: Base-Base interactions energy: -208.500 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.690 local terms energy: -90.884464 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -27.084 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -296.490517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.490517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.490517 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -84.556 Base-Backbone interact. energy: -0.710 local terms energy: -92.677597 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -296.498746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.498746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.498746 (E_RNA) where: Base-Base interactions energy: -202.731 where: short stacking energy: -85.674 Base-Backbone interact. energy: -0.296 local terms energy: -93.472655 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -29.494 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: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -276.738209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.738209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.738209 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -80.685 Base-Backbone interact. energy: -0.058 local terms energy: -87.067744 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -275.027447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.027447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.027447 (E_RNA) where: Base-Base interactions energy: -193.062 where: short stacking energy: -77.653 Base-Backbone interact. energy: -0.005 local terms energy: -81.961121 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -278.203594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.203594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.203594 (E_RNA) where: Base-Base interactions energy: -194.135 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.004 local terms energy: -84.063926 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -100.452903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.452903 (E_RNA) where: Base-Base interactions energy: -32.734 where: short stacking energy: -26.059 Base-Backbone interact. energy: -1.543 local terms energy: -66.176110 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -2.263 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: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -98.301025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.301025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.301025 (E_RNA) where: Base-Base interactions energy: -42.871 where: short stacking energy: -36.885 Base-Backbone interact. energy: 1.593 local terms energy: -57.022548 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -5.242 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: 396 Temperature: 1.350000 Total energy: -88.514625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.514625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.514625 (E_RNA) where: Base-Base interactions energy: -45.801 where: short stacking energy: -27.501 Base-Backbone interact. energy: 3.726 local terms energy: -46.439840 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -308.521084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.521084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.521084 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -83.873 Base-Backbone interact. energy: -0.884 local terms energy: -100.875406 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -299.950327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.950327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.950327 (E_RNA) where: Base-Base interactions energy: -202.826 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.004 local terms energy: -97.119838 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -26.134 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -299.062455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.062455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.062455 (E_RNA) where: Base-Base interactions energy: -211.962 where: short stacking energy: -85.559 Base-Backbone interact. energy: -0.073 local terms energy: -87.027130 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -280.952945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.952945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.952945 (E_RNA) where: Base-Base interactions energy: -200.507 where: short stacking energy: -78.986 Base-Backbone interact. energy: -0.003 local terms energy: -80.442835 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -9.447 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -287.165891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.165891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.165891 (E_RNA) where: Base-Base interactions energy: -198.429 where: short stacking energy: -79.244 Base-Backbone interact. energy: -0.793 local terms energy: -87.944672 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -280.191823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.191823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.191823 (E_RNA) where: Base-Base interactions energy: -191.852 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.042 local terms energy: -88.298161 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -273.501727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.501727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.501727 (E_RNA) where: Base-Base interactions energy: -184.255 where: short stacking energy: -77.770 Base-Backbone interact. energy: -0.005 local terms energy: -89.242006 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -104.683317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.683317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.683317 (E_RNA) where: Base-Base interactions energy: -38.711 where: short stacking energy: -38.711 Base-Backbone interact. energy: -0.049 local terms energy: -65.923321 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -123.943631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.943631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.943631 (E_RNA) where: Base-Base interactions energy: -70.583 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.863 local terms energy: -52.497768 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -8.764 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -1.595 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -89.754769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.754769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.754769 (E_RNA) where: Base-Base interactions energy: -37.749 where: short stacking energy: -25.675 Base-Backbone interact. energy: -0.535 local terms energy: -51.471245 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: 4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -306.881928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.881928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.881928 (E_RNA) where: Base-Base interactions energy: -213.365 where: short stacking energy: -86.051 Base-Backbone interact. energy: -0.104 local terms energy: -93.413428 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -27.740 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -297.949171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.949171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.949171 (E_RNA) where: Base-Base interactions energy: -200.298 where: short stacking energy: -84.049 Base-Backbone interact. energy: -0.068 local terms energy: -97.582827 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -293.852048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.852048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.852048 (E_RNA) where: Base-Base interactions energy: -202.009 where: short stacking energy: -80.552 Base-Backbone interact. energy: 0.128 local terms energy: -91.971596 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -11.602 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -286.916062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.916062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.916062 (E_RNA) where: Base-Base interactions energy: -198.633 where: short stacking energy: -79.173 Base-Backbone interact. energy: -0.645 local terms energy: -87.638256 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -281.288551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.288551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.288551 (E_RNA) where: Base-Base interactions energy: -194.437 where: short stacking energy: -73.048 Base-Backbone interact. energy: -0.036 local terms energy: -86.815878 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -267.888204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.888204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.888204 (E_RNA) where: Base-Base interactions energy: -183.207 where: short stacking energy: -77.374 Base-Backbone interact. energy: -0.034 local terms energy: -84.646526 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -266.018071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.018071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.018071 (E_RNA) where: Base-Base interactions energy: -184.093 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.041 local terms energy: -81.883891 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -95.076664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.076664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.076664 (E_RNA) where: Base-Base interactions energy: -36.237 where: short stacking energy: -32.846 Base-Backbone interact. energy: 0.929 local terms energy: -59.768346 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -120.089043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.089043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.089043 (E_RNA) where: Base-Base interactions energy: -71.567 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.241 local terms energy: -48.280624 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -4.625 flat angles P-C4'-P energy: -8.100 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: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -95.718408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.718408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.718408 (E_RNA) where: Base-Base interactions energy: -33.179 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.112 local terms energy: -62.427091 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -7.283 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: 399 Temperature: 0.900000 Total energy: -312.556363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.556363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.556363 (E_RNA) where: Base-Base interactions energy: -212.809 where: short stacking energy: -87.675 Base-Backbone interact. energy: 0.234 local terms energy: -99.981811 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -298.157584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.157584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.157584 (E_RNA) where: Base-Base interactions energy: -208.548 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.491 local terms energy: -89.119339 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -27.116 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: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -298.732183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.732183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.732183 (E_RNA) where: Base-Base interactions energy: -198.320 where: short stacking energy: -91.245 Base-Backbone interact. energy: 0.211 local terms energy: -100.623191 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -295.726710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.726710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.726710 (E_RNA) where: Base-Base interactions energy: -213.349 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.126 local terms energy: -82.252118 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -9.475 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -287.452824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.452824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.452824 (E_RNA) where: Base-Base interactions energy: -210.589 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.053 local terms energy: -76.810429 where: bonds (distance) C4'-P energy: -5.180 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -267.408865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.408865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408865 (E_RNA) where: Base-Base interactions energy: -178.737 where: short stacking energy: -80.538 Base-Backbone interact. energy: -0.092 local terms energy: -88.579473 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -269.446929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.446929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.446929 (E_RNA) where: Base-Base interactions energy: -188.698 where: short stacking energy: -80.456 Base-Backbone interact. energy: 1.231 local terms energy: -81.980249 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -159.376148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.376148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.376148 (E_RNA) where: Base-Base interactions energy: -90.138 where: short stacking energy: -46.369 Base-Backbone interact. energy: -0.050 local terms energy: -69.188323 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -96.923803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.923803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.923803 (E_RNA) where: Base-Base interactions energy: -36.760 where: short stacking energy: -35.764 Base-Backbone interact. energy: 0.053 local terms energy: -60.217121 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -97.965044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.965044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.965044 (E_RNA) where: Base-Base interactions energy: -47.293 where: short stacking energy: -29.096 Base-Backbone interact. energy: -0.092 local terms energy: -50.579715 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -308.349208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.349208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.349208 (E_RNA) where: Base-Base interactions energy: -215.987 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.101 local terms energy: -92.261245 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -26.893 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -307.389444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.389444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.389444 (E_RNA) where: Base-Base interactions energy: -215.747 where: short stacking energy: -86.865 Base-Backbone interact. energy: -0.002 local terms energy: -91.640020 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -298.097795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.097795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.097795 (E_RNA) where: Base-Base interactions energy: -207.089 where: short stacking energy: -79.177 Base-Backbone interact. energy: -0.583 local terms energy: -90.426303 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -23.359 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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -303.521297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.521297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.521297 (E_RNA) where: Base-Base interactions energy: -203.193 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.534 local terms energy: -99.793817 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -274.696980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.696980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.696980 (E_RNA) where: Base-Base interactions energy: -189.134 where: short stacking energy: -86.045 Base-Backbone interact. energy: 2.019 local terms energy: -87.582425 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -25.477 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -283.695349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.695349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.695349 (E_RNA) where: Base-Base interactions energy: -197.208 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.044 local terms energy: -86.443898 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -266.602347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.602347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.602347 (E_RNA) where: Base-Base interactions energy: -181.778 where: short stacking energy: -68.037 Base-Backbone interact. energy: 0.861 local terms energy: -85.685943 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -158.538780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.538780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.538780 (E_RNA) where: Base-Base interactions energy: -88.080 where: short stacking energy: -52.475 Base-Backbone interact. energy: -0.148 local terms energy: -70.310762 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -89.150730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.150730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.150730 (E_RNA) where: Base-Base interactions energy: -23.945 where: short stacking energy: -23.945 Base-Backbone interact. energy: -0.473 local terms energy: -64.733481 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -1.211 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: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -90.479480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.479480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.479480 (E_RNA) where: Base-Base interactions energy: -33.225 where: short stacking energy: -26.882 Base-Backbone interact. energy: 3.439 local terms energy: -60.694218 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: 0.765 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: 401 Temperature: 0.900000 Total energy: -307.109529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.109529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.109529 (E_RNA) where: Base-Base interactions energy: -212.086 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.081 local terms energy: -94.942599 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -299.445138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.445138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.445138 (E_RNA) where: Base-Base interactions energy: -208.776 where: short stacking energy: -79.628 Base-Backbone interact. energy: -0.283 local terms energy: -90.385680 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -23.485 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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -295.561151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.561151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.561151 (E_RNA) where: Base-Base interactions energy: -203.275 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.040 local terms energy: -92.245357 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -287.548562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.548562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.548562 (E_RNA) where: Base-Base interactions energy: -202.122 where: short stacking energy: -82.781 Base-Backbone interact. energy: -0.033 local terms energy: -85.393344 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -288.283702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.283702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.283702 (E_RNA) where: Base-Base interactions energy: -197.102 where: short stacking energy: -73.984 Base-Backbone interact. energy: -0.088 local terms energy: -91.094213 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -289.668422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.668422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.668422 (E_RNA) where: Base-Base interactions energy: -199.099 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.174 local terms energy: -90.395417 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -8.932 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -260.969403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.969403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.969403 (E_RNA) where: Base-Base interactions energy: -174.254 where: short stacking energy: -74.688 Base-Backbone interact. energy: -0.011 local terms energy: -86.704399 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -24.103 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: 401 Temperature: 1.250000 Total energy: -113.322401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.322401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.322401 (E_RNA) where: Base-Base interactions energy: -53.964 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.017 local terms energy: -59.341462 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -138.366360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.366360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.366360 (E_RNA) where: Base-Base interactions energy: -74.475 where: short stacking energy: -35.793 Base-Backbone interact. energy: 0.323 local terms energy: -64.213983 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -8.319 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: 401 Temperature: 1.350000 Total energy: -85.469401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.469401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.469401 (E_RNA) where: Base-Base interactions energy: -29.507 where: short stacking energy: -27.687 Base-Backbone interact. energy: -0.247 local terms energy: -55.715338 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -308.401017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.401017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.401017 (E_RNA) where: Base-Base interactions energy: -216.364 where: short stacking energy: -85.008 Base-Backbone interact. energy: -0.078 local terms energy: -91.958950 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -305.854463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.854463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.854463 (E_RNA) where: Base-Base interactions energy: -207.108 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.075 local terms energy: -98.671955 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -285.137503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.137503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.137503 (E_RNA) where: Base-Base interactions energy: -191.956 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.001 local terms energy: -93.180303 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -296.485474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.485474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.485474 (E_RNA) where: Base-Base interactions energy: -205.075 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.001 local terms energy: -91.409645 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -286.886682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.886682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.886682 (E_RNA) where: Base-Base interactions energy: -202.251 where: short stacking energy: -84.075 Base-Backbone interact. energy: -0.008 local terms energy: -84.627989 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -256.979105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.979105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.979105 (E_RNA) where: Base-Base interactions energy: -177.410 where: short stacking energy: -80.506 Base-Backbone interact. energy: -0.029 local terms energy: -79.540387 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -219.857230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.857230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.857230 (E_RNA) where: Base-Base interactions energy: -138.011 where: short stacking energy: -56.361 Base-Backbone interact. energy: -0.394 local terms energy: -81.451891 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -15.196 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -114.190743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.190743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.190743 (E_RNA) where: Base-Base interactions energy: -58.531 where: short stacking energy: -20.544 Base-Backbone interact. energy: 0.104 local terms energy: -55.763856 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: 5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -98.705943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.705943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.705943 (E_RNA) where: Base-Base interactions energy: -33.430 where: short stacking energy: -33.430 Base-Backbone interact. energy: -0.088 local terms energy: -65.187996 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.438 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: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -114.345854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.345854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.345854 (E_RNA) where: Base-Base interactions energy: -46.251 where: short stacking energy: -46.205 Base-Backbone interact. energy: -0.129 local terms energy: -67.965829 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -11.812 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -306.778343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.778343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.778343 (E_RNA) where: Base-Base interactions energy: -210.197 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.002 local terms energy: -96.579371 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -27.153 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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -305.372664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.372664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.372664 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.127 local terms energy: -100.729687 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -291.372040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.372040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.372040 (E_RNA) where: Base-Base interactions energy: -195.100 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.486 local terms energy: -95.786380 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -24.965 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: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -310.981466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.981466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.981466 (E_RNA) where: Base-Base interactions energy: -210.907 where: short stacking energy: -87.580 Base-Backbone interact. energy: -0.122 local terms energy: -99.952222 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -27.080 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -269.836658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.836658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.836658 (E_RNA) where: Base-Base interactions energy: -188.909 where: short stacking energy: -66.274 Base-Backbone interact. energy: -0.089 local terms energy: -80.837827 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -274.842389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.842389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.842389 (E_RNA) where: Base-Base interactions energy: -192.100 where: short stacking energy: -78.011 Base-Backbone interact. energy: 0.574 local terms energy: -83.317064 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -254.518652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.518652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.518652 (E_RNA) where: Base-Base interactions energy: -183.263 where: short stacking energy: -73.460 Base-Backbone interact. energy: 0.178 local terms energy: -71.433336 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -98.259339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.259339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.259339 (E_RNA) where: Base-Base interactions energy: -45.829 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.534 local terms energy: -51.896310 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -14.031 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -102.111638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.111638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.111638 (E_RNA) where: Base-Base interactions energy: -37.280 where: short stacking energy: -31.998 Base-Backbone interact. energy: -0.724 local terms energy: -64.107631 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -94.449583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.449583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.449583 (E_RNA) where: Base-Base interactions energy: -37.250 where: short stacking energy: -26.748 Base-Backbone interact. energy: 0.689 local terms energy: -57.888556 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -301.540481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.540481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.540481 (E_RNA) where: Base-Base interactions energy: -208.465 where: short stacking energy: -87.460 Base-Backbone interact. energy: 0.807 local terms energy: -93.882767 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -299.781841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.781841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.781841 (E_RNA) where: Base-Base interactions energy: -207.748 where: short stacking energy: -79.834 Base-Backbone interact. energy: -0.012 local terms energy: -92.021533 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -301.371376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.371376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.371376 (E_RNA) where: Base-Base interactions energy: -208.605 where: short stacking energy: -83.796 Base-Backbone interact. energy: -0.007 local terms energy: -92.758988 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -281.010438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.010438 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.834 local terms energy: -86.658584 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -24.339 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -267.123935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.123935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.123935 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -64.045 Base-Backbone interact. energy: 0.133 local terms energy: -78.086881 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -18.706 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -267.817904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.817904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.817904 (E_RNA) where: Base-Base interactions energy: -184.101 where: short stacking energy: -64.450 Base-Backbone interact. energy: -0.051 local terms energy: -83.665841 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -256.627018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.627018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.627018 (E_RNA) where: Base-Base interactions energy: -168.215 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.032 local terms energy: -88.379693 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -110.374053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.374053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.374053 (E_RNA) where: Base-Base interactions energy: -52.877 where: short stacking energy: -51.217 Base-Backbone interact. energy: -0.163 local terms energy: -57.333906 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -2.577 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -95.965489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.965489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.965489 (E_RNA) where: Base-Base interactions energy: -43.051 where: short stacking energy: -26.823 Base-Backbone interact. energy: -0.933 local terms energy: -51.981698 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: 0.456 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: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -92.548680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.548680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.548680 (E_RNA) where: Base-Base interactions energy: -36.094 where: short stacking energy: -22.473 Base-Backbone interact. energy: 0.810 local terms energy: -57.264874 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -310.400163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.400163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.400163 (E_RNA) where: Base-Base interactions energy: -210.093 where: short stacking energy: -86.467 Base-Backbone interact. energy: -0.509 local terms energy: -99.797325 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -300.026901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.026901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.026901 (E_RNA) where: Base-Base interactions energy: -206.510 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.032 local terms energy: -93.485244 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -300.433271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.433271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.433271 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.124 local terms energy: -92.926410 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -286.663948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.663948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.663948 (E_RNA) where: Base-Base interactions energy: -196.194 where: short stacking energy: -84.049 Base-Backbone interact. energy: 0.102 local terms energy: -90.572426 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -25.611 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -270.095867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.095867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.095867 (E_RNA) where: Base-Base interactions energy: -188.521 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.004 local terms energy: -81.570787 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -23.532 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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -271.234325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.234325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.234325 (E_RNA) where: Base-Base interactions energy: -193.490 where: short stacking energy: -77.330 Base-Backbone interact. energy: -0.017 local terms energy: -77.727073 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -263.125939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.125939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.125939 (E_RNA) where: Base-Base interactions energy: -179.400 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.184 local terms energy: -83.542425 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -109.181352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.181352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.181352 (E_RNA) where: Base-Base interactions energy: -37.125 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.028 local terms energy: -72.027822 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -103.454319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.454319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.454319 (E_RNA) where: Base-Base interactions energy: -44.824 where: short stacking energy: -27.670 Base-Backbone interact. energy: 0.258 local terms energy: -58.888320 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -90.777733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.777733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.777733 (E_RNA) where: Base-Base interactions energy: -26.355 where: short stacking energy: -26.079 Base-Backbone interact. energy: -0.032 local terms energy: -64.391324 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 1.140 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: 406 Temperature: 0.900000 Total energy: -298.651845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.651845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.651845 (E_RNA) where: Base-Base interactions energy: -206.365 where: short stacking energy: -90.555 Base-Backbone interact. energy: -0.104 local terms energy: -92.182824 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -27.824 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -298.990119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.990119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.990119 (E_RNA) where: Base-Base interactions energy: -205.623 where: short stacking energy: -82.713 Base-Backbone interact. energy: -0.112 local terms energy: -93.254923 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -27.154 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -297.292951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.292951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.292951 (E_RNA) where: Base-Base interactions energy: -201.232 where: short stacking energy: -89.932 Base-Backbone interact. energy: -0.189 local terms energy: -95.872311 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -288.274388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.274388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.274388 (E_RNA) where: Base-Base interactions energy: -196.662 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.001 local terms energy: -91.610881 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -293.618065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.618065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.618065 (E_RNA) where: Base-Base interactions energy: -204.064 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.019 local terms energy: -89.535211 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -269.664058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.664058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.664058 (E_RNA) where: Base-Base interactions energy: -188.058 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.407 local terms energy: -81.199360 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -252.562412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.562412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.562412 (E_RNA) where: Base-Base interactions energy: -181.142 where: short stacking energy: -71.973 Base-Backbone interact. energy: 0.130 local terms energy: -71.550831 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -2.465 tors. eta vs tors. theta energy: -20.682 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: 406 Temperature: 1.250000 Total energy: -103.658302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.658302 (E_RNA) where: Base-Base interactions energy: -45.853 where: short stacking energy: -29.076 Base-Backbone interact. energy: -0.651 local terms energy: -57.154640 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -0.429 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -106.541664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.541664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.541664 (E_RNA) where: Base-Base interactions energy: -49.349 where: short stacking energy: -29.465 Base-Backbone interact. energy: 0.433 local terms energy: -57.625309 where: bonds (distance) C4'-P energy: -8.519 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -97.773926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.773926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.773926 (E_RNA) where: Base-Base interactions energy: -32.865 where: short stacking energy: -33.296 Base-Backbone interact. energy: -0.102 local terms energy: -64.807255 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -303.243280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.243280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.243280 (E_RNA) where: Base-Base interactions energy: -214.584 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.116 local terms energy: -88.543828 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -298.523774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.523774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.523774 (E_RNA) where: Base-Base interactions energy: -202.479 where: short stacking energy: -79.787 Base-Backbone interact. energy: -0.002 local terms energy: -96.043414 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -297.926977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.926977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.926977 (E_RNA) where: Base-Base interactions energy: -206.069 where: short stacking energy: -89.147 Base-Backbone interact. energy: -0.126 local terms energy: -91.731937 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -282.856648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.856648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.856648 (E_RNA) where: Base-Base interactions energy: -203.300 where: short stacking energy: -85.679 Base-Backbone interact. energy: -0.007 local terms energy: -79.549866 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -9.146 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -295.384366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.384366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.384366 (E_RNA) where: Base-Base interactions energy: -202.798 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.001 local terms energy: -92.585603 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -257.110502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.110502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.110502 (E_RNA) where: Base-Base interactions energy: -180.439 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.068 local terms energy: -76.603788 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -268.355642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.355642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.355642 (E_RNA) where: Base-Base interactions energy: -186.144 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.137 local terms energy: -82.074787 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -109.546288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.546288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.546288 (E_RNA) where: Base-Base interactions energy: -42.576 where: short stacking energy: -34.371 Base-Backbone interact. energy: -0.378 local terms energy: -66.592192 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -99.536000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.536000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.536000 (E_RNA) where: Base-Base interactions energy: -35.138 where: short stacking energy: -34.946 Base-Backbone interact. energy: -0.463 local terms energy: -63.935037 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -15.587 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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -83.529028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.529028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.529028 (E_RNA) where: Base-Base interactions energy: -15.924 where: short stacking energy: -15.688 Base-Backbone interact. energy: 2.629 local terms energy: -70.233558 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -315.655497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.655497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.655497 (E_RNA) where: Base-Base interactions energy: -215.340 where: short stacking energy: -92.227 Base-Backbone interact. energy: -0.009 local terms energy: -100.306645 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -28.299 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: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -301.530699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.530699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.530699 (E_RNA) where: Base-Base interactions energy: -211.448 where: short stacking energy: -86.636 Base-Backbone interact. energy: -0.706 local terms energy: -89.376557 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -309.935081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.935081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.935081 (E_RNA) where: Base-Base interactions energy: -211.406 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.003 local terms energy: -98.525883 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -295.176267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.176267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.176267 (E_RNA) where: Base-Base interactions energy: -208.033 where: short stacking energy: -82.651 Base-Backbone interact. energy: -0.001 local terms energy: -87.142386 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -260.491213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.491213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.491213 (E_RNA) where: Base-Base interactions energy: -173.898 where: short stacking energy: -70.398 Base-Backbone interact. energy: -0.876 local terms energy: -85.717386 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -277.420945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.420945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.420945 (E_RNA) where: Base-Base interactions energy: -201.460 where: short stacking energy: -79.927 Base-Backbone interact. energy: -0.006 local terms energy: -75.954602 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -268.384740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.384740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384740 (E_RNA) where: Base-Base interactions energy: -187.470 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.017 local terms energy: -80.897617 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -108.660926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.660926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.660926 (E_RNA) where: Base-Base interactions energy: -52.239 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.161 local terms energy: -56.260696 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -13.586 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -91.637609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.637609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.637609 (E_RNA) where: Base-Base interactions energy: -29.812 where: short stacking energy: -29.812 Base-Backbone interact. energy: -0.294 local terms energy: -61.532220 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -106.515294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.515294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.515294 (E_RNA) where: Base-Base interactions energy: -54.492 where: short stacking energy: -23.799 Base-Backbone interact. energy: -0.170 local terms energy: -51.852527 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -11.031 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: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -301.664714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.664714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.664714 (E_RNA) where: Base-Base interactions energy: -209.478 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.091 local terms energy: -92.095388 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -301.918041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.918041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.918041 (E_RNA) where: Base-Base interactions energy: -209.664 where: short stacking energy: -86.779 Base-Backbone interact. energy: -0.019 local terms energy: -92.234712 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -293.783981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.783981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.783981 (E_RNA) where: Base-Base interactions energy: -201.497 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.197 local terms energy: -92.090834 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -27.347 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -289.825769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.825769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.825769 (E_RNA) where: Base-Base interactions energy: -201.562 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.007 local terms energy: -88.256342 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -273.111128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.111128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.111128 (E_RNA) where: Base-Base interactions energy: -189.418 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.169 local terms energy: -83.523752 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -278.727659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.727659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.727659 (E_RNA) where: Base-Base interactions energy: -185.871 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.010 local terms energy: -92.847046 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -265.410534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.410534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.410534 (E_RNA) where: Base-Base interactions energy: -183.888 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.043 local terms energy: -81.479969 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -96.181791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.181791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.181791 (E_RNA) where: Base-Base interactions energy: -35.361 where: short stacking energy: -16.866 Base-Backbone interact. energy: -0.236 local terms energy: -60.584710 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -10.195 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: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -120.694783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.694783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.694783 (E_RNA) where: Base-Base interactions energy: -62.297 where: short stacking energy: -33.609 Base-Backbone interact. energy: -0.337 local terms energy: -58.061146 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -4.437 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -87.119130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.119130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.119130 (E_RNA) where: Base-Base interactions energy: -27.511 where: short stacking energy: -28.911 Base-Backbone interact. energy: 0.770 local terms energy: -60.378306 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -302.865072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.865072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.865072 (E_RNA) where: Base-Base interactions energy: -201.112 where: short stacking energy: -86.864 Base-Backbone interact. energy: -0.010 local terms energy: -101.743713 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -306.582128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.582128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.582128 (E_RNA) where: Base-Base interactions energy: -210.256 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.096 local terms energy: -96.230130 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -304.617964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.617964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.617964 (E_RNA) where: Base-Base interactions energy: -211.456 where: short stacking energy: -88.215 Base-Backbone interact. energy: -0.009 local terms energy: -93.152648 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -295.118414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.118414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.118414 (E_RNA) where: Base-Base interactions energy: -206.809 where: short stacking energy: -85.662 Base-Backbone interact. energy: 2.543 local terms energy: -90.851605 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -280.087337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.087337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.087337 (E_RNA) where: Base-Base interactions energy: -194.248 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.024 local terms energy: -85.814734 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -286.304857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.304857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.304857 (E_RNA) where: Base-Base interactions energy: -185.952 where: short stacking energy: -75.233 Base-Backbone interact. energy: -0.019 local terms energy: -100.333610 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -26.454 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -262.239367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.239367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.239367 (E_RNA) where: Base-Base interactions energy: -183.890 where: short stacking energy: -81.017 Base-Backbone interact. energy: -0.029 local terms energy: -78.320308 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -8.062 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -100.379203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.379203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.379203 (E_RNA) where: Base-Base interactions energy: -38.003 where: short stacking energy: -25.380 Base-Backbone interact. energy: 1.087 local terms energy: -63.463607 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -93.972271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.972271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.972271 (E_RNA) where: Base-Base interactions energy: -44.971 where: short stacking energy: -29.434 Base-Backbone interact. energy: 6.767 local terms energy: -55.768164 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -2.064 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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -92.276629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.276629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.276629 (E_RNA) where: Base-Base interactions energy: -31.725 where: short stacking energy: -24.565 Base-Backbone interact. energy: -0.199 local terms energy: -60.352377 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.534 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -307.189014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.189014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.189014 (E_RNA) where: Base-Base interactions energy: -207.348 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.375 local terms energy: -99.465645 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -302.955509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.955509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.955509 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.103 local terms energy: -99.797985 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -295.015731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.015731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.015731 (E_RNA) where: Base-Base interactions energy: -209.422 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.014 local terms energy: -85.579402 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -294.870558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.870558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.870558 (E_RNA) where: Base-Base interactions energy: -201.259 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.100 local terms energy: -93.511726 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -283.302472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.302472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.302472 (E_RNA) where: Base-Base interactions energy: -199.439 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.110 local terms energy: -83.753290 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -255.109588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.109588 (E_RNA) where: Base-Base interactions energy: -187.827 where: short stacking energy: -67.574 Base-Backbone interact. energy: -0.606 local terms energy: -66.677177 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -257.153376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.153376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.153376 (E_RNA) where: Base-Base interactions energy: -177.279 where: short stacking energy: -56.853 Base-Backbone interact. energy: 2.726 local terms energy: -82.600538 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -109.296660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.296660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.296660 (E_RNA) where: Base-Base interactions energy: -50.733 where: short stacking energy: -38.976 Base-Backbone interact. energy: -0.212 local terms energy: -58.350915 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -91.352384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.352384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.352384 (E_RNA) where: Base-Base interactions energy: -33.073 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.170 local terms energy: -58.109115 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -9.418 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -89.171205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.171205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.171205 (E_RNA) where: Base-Base interactions energy: -30.295 where: short stacking energy: -27.493 Base-Backbone interact. energy: 0.104 local terms energy: -58.980317 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -0.770 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: 412 Temperature: 0.900000 Total energy: -298.949749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.949749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.949749 (E_RNA) where: Base-Base interactions energy: -209.010 where: short stacking energy: -79.605 Base-Backbone interact. energy: -0.008 local terms energy: -89.931632 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -287.095972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.095972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.095972 (E_RNA) where: Base-Base interactions energy: -191.929 where: short stacking energy: -82.367 Base-Backbone interact. energy: 0.684 local terms energy: -95.850927 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -298.057330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.057330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.057330 (E_RNA) where: Base-Base interactions energy: -202.085 where: short stacking energy: -77.935 Base-Backbone interact. energy: 0.166 local terms energy: -96.138571 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -24.155 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -296.722473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.722473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.722473 (E_RNA) where: Base-Base interactions energy: -208.641 where: short stacking energy: -82.388 Base-Backbone interact. energy: -0.166 local terms energy: -87.915237 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -286.475554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.475554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.475554 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.036 local terms energy: -90.573421 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -281.674428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.674428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.674428 (E_RNA) where: Base-Base interactions energy: -196.800 where: short stacking energy: -75.468 Base-Backbone interact. energy: -0.102 local terms energy: -84.772241 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -24.304 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: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -263.459251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.459251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.459251 (E_RNA) where: Base-Base interactions energy: -175.679 where: short stacking energy: -74.997 Base-Backbone interact. energy: -0.074 local terms energy: -87.705366 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -103.538691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.538691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.538691 (E_RNA) where: Base-Base interactions energy: -40.006 where: short stacking energy: -33.353 Base-Backbone interact. energy: -0.710 local terms energy: -62.823292 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.640 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: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -99.712450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.712450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.712450 (E_RNA) where: Base-Base interactions energy: -48.134 where: short stacking energy: -27.410 Base-Backbone interact. energy: 1.265 local terms energy: -52.843415 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -5.405 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -105.867712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.867712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.867712 (E_RNA) where: Base-Base interactions energy: -47.139 where: short stacking energy: -42.050 Base-Backbone interact. energy: -0.339 local terms energy: -58.389200 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -6.765 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -300.251103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.251103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.251103 (E_RNA) where: Base-Base interactions energy: -204.766 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.004 local terms energy: -95.481282 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -302.218867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.218867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.218867 (E_RNA) where: Base-Base interactions energy: -201.427 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.083 local terms energy: -100.708232 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -294.191718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.191718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.191718 (E_RNA) where: Base-Base interactions energy: -202.780 where: short stacking energy: -76.392 Base-Backbone interact. energy: -0.680 local terms energy: -90.732378 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -22.890 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: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -285.002592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.002592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.002592 (E_RNA) where: Base-Base interactions energy: -187.112 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.174 local terms energy: -97.716659 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -269.241571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.241571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.241571 (E_RNA) where: Base-Base interactions energy: -182.299 where: short stacking energy: -72.192 Base-Backbone interact. energy: 0.171 local terms energy: -87.114118 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -283.127509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.127509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.127509 (E_RNA) where: Base-Base interactions energy: -183.575 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.090 local terms energy: -99.461617 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -271.955579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.955579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.955579 (E_RNA) where: Base-Base interactions energy: -185.136 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.607 local terms energy: -86.212314 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -93.594725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.594725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.594725 (E_RNA) where: Base-Base interactions energy: -26.514 where: short stacking energy: -26.514 Base-Backbone interact. energy: -0.026 local terms energy: -67.055060 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -104.968772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.968772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.968772 (E_RNA) where: Base-Base interactions energy: -45.517 where: short stacking energy: -30.124 Base-Backbone interact. energy: -0.250 local terms energy: -59.201573 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -90.875019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.875019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.875019 (E_RNA) where: Base-Base interactions energy: -37.696 where: short stacking energy: -32.824 Base-Backbone interact. energy: -0.215 local terms energy: -52.964406 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -9.930 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -303.966764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.966764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.966764 (E_RNA) where: Base-Base interactions energy: -208.065 where: short stacking energy: -81.991 Base-Backbone interact. energy: -0.018 local terms energy: -95.883786 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -27.409 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -302.780197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.780197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.780197 (E_RNA) where: Base-Base interactions energy: -210.684 where: short stacking energy: -87.535 Base-Backbone interact. energy: -0.844 local terms energy: -91.251918 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -26.914 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -293.164061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.164061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.164061 (E_RNA) where: Base-Base interactions energy: -206.065 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.377 local terms energy: -86.722147 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -292.377459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.377459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.377459 (E_RNA) where: Base-Base interactions energy: -202.510 where: short stacking energy: -81.168 Base-Backbone interact. energy: -0.008 local terms energy: -89.858953 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -287.258953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.258953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.258953 (E_RNA) where: Base-Base interactions energy: -193.490 where: short stacking energy: -76.818 Base-Backbone interact. energy: 0.109 local terms energy: -93.877966 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -271.366731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.366731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.366731 (E_RNA) where: Base-Base interactions energy: -181.657 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.105 local terms energy: -89.604557 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -288.489282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.489282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.489282 (E_RNA) where: Base-Base interactions energy: -199.681 where: short stacking energy: -84.769 Base-Backbone interact. energy: 0.165 local terms energy: -88.973791 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -103.838916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.838916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.838916 (E_RNA) where: Base-Base interactions energy: -45.378 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.118 local terms energy: -58.343057 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -97.379350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.379350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.379350 (E_RNA) where: Base-Base interactions energy: -44.643 where: short stacking energy: -39.529 Base-Backbone interact. energy: 0.503 local terms energy: -53.239420 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -2.987 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -83.261372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.261372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.261372 (E_RNA) where: Base-Base interactions energy: -29.031 where: short stacking energy: -23.176 Base-Backbone interact. energy: -0.171 local terms energy: -54.060027 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -303.634319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.634319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.634319 (E_RNA) where: Base-Base interactions energy: -206.335 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.003 local terms energy: -97.296731 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -27.667 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -299.165982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.165982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.165982 (E_RNA) where: Base-Base interactions energy: -208.645 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.089 local terms energy: -90.432149 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -294.706948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.706948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.706948 (E_RNA) where: Base-Base interactions energy: -204.098 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.164 local terms energy: -90.445387 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -291.803930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.803930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.803930 (E_RNA) where: Base-Base interactions energy: -196.154 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.004 local terms energy: -95.645838 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -27.842 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -287.757841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.757841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.757841 (E_RNA) where: Base-Base interactions energy: -193.901 where: short stacking energy: -82.506 Base-Backbone interact. energy: -0.535 local terms energy: -93.321772 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -29.777 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -290.438119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.438119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.438119 (E_RNA) where: Base-Base interactions energy: -201.926 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.076 local terms energy: -88.436698 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -266.729885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.729885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.729885 (E_RNA) where: Base-Base interactions energy: -182.234 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.164 local terms energy: -84.331541 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -118.237185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.237185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.237185 (E_RNA) where: Base-Base interactions energy: -48.770 where: short stacking energy: -30.496 Base-Backbone interact. energy: -0.150 local terms energy: -69.316465 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -115.369887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.369887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.369887 (E_RNA) where: Base-Base interactions energy: -52.418 where: short stacking energy: -32.818 Base-Backbone interact. energy: 1.071 local terms energy: -64.022979 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -107.682936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.682936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.682936 (E_RNA) where: Base-Base interactions energy: -47.559 where: short stacking energy: -35.024 Base-Backbone interact. energy: -0.275 local terms energy: -59.848947 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -11.413 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -305.824239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.824239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.824239 (E_RNA) where: Base-Base interactions energy: -211.079 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.007 local terms energy: -94.738423 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -301.041273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.041273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.041273 (E_RNA) where: Base-Base interactions energy: -203.248 where: short stacking energy: -85.849 Base-Backbone interact. energy: -1.485 local terms energy: -96.307884 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -25.562 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -297.120540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.120540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.120540 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -79.736 Base-Backbone interact. energy: -0.032 local terms energy: -96.294432 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -26.678 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -299.008988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.008988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.008988 (E_RNA) where: Base-Base interactions energy: -209.518 where: short stacking energy: -88.450 Base-Backbone interact. energy: 0.163 local terms energy: -89.653889 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -28.882 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -296.377780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.377780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.377780 (E_RNA) where: Base-Base interactions energy: -209.462 where: short stacking energy: -81.650 Base-Backbone interact. energy: 0.752 local terms energy: -87.667660 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -278.967723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.967723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.967723 (E_RNA) where: Base-Base interactions energy: -195.230 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.057 local terms energy: -83.680059 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -260.039851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.039851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.039851 (E_RNA) where: Base-Base interactions energy: -179.000 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.217 local terms energy: -80.822492 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -99.036679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.036679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.036679 (E_RNA) where: Base-Base interactions energy: -29.081 where: short stacking energy: -27.658 Base-Backbone interact. energy: 0.212 local terms energy: -70.168127 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -109.804112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.804112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.804112 (E_RNA) where: Base-Base interactions energy: -44.312 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.183 local terms energy: -65.308810 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -11.151 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: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -96.538966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.538966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.538966 (E_RNA) where: Base-Base interactions energy: -31.004 where: short stacking energy: -29.438 Base-Backbone interact. energy: -0.345 local terms energy: -65.190324 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -306.844240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.844240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.844240 (E_RNA) where: Base-Base interactions energy: -206.534 where: short stacking energy: -88.869 Base-Backbone interact. energy: -0.093 local terms energy: -100.217396 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -298.819587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.819587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.819587 (E_RNA) where: Base-Base interactions energy: -207.879 where: short stacking energy: -84.329 Base-Backbone interact. energy: -0.105 local terms energy: -90.835362 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -28.448 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: 417 Temperature: 1.000000 Total energy: -291.580233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.580233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.580233 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -76.971 Base-Backbone interact. energy: -0.100 local terms energy: -89.046006 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -296.515188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.515188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.515188 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.105 local terms energy: -95.090817 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -26.450 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -269.879981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.879981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.879981 (E_RNA) where: Base-Base interactions energy: -189.017 where: short stacking energy: -75.482 Base-Backbone interact. energy: -0.164 local terms energy: -80.699497 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -270.660721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.660721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.660721 (E_RNA) where: Base-Base interactions energy: -186.571 where: short stacking energy: -73.967 Base-Backbone interact. energy: 0.162 local terms energy: -84.252390 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -26.968 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -257.317085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.317085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.317085 (E_RNA) where: Base-Base interactions energy: -175.015 where: short stacking energy: -68.032 Base-Backbone interact. energy: -0.040 local terms energy: -82.262190 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -109.758305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.758305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.758305 (E_RNA) where: Base-Base interactions energy: -34.241 where: short stacking energy: -33.358 Base-Backbone interact. energy: -0.353 local terms energy: -75.163699 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -93.775811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.775811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.775811 (E_RNA) where: Base-Base interactions energy: -38.324 where: short stacking energy: -27.118 Base-Backbone interact. energy: -0.404 local terms energy: -55.047974 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -11.781 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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -82.229858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.229858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.229858 (E_RNA) where: Base-Base interactions energy: -29.583 where: short stacking energy: -29.242 Base-Backbone interact. energy: 1.149 local terms energy: -53.796521 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -3.344 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -309.778933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.778933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.778933 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -89.049 Base-Backbone interact. energy: -0.131 local terms energy: -99.028544 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -303.463109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.463109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.463109 (E_RNA) where: Base-Base interactions energy: -202.565 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.125 local terms energy: -100.772356 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -296.475663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.475663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.475663 (E_RNA) where: Base-Base interactions energy: -203.408 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.093 local terms energy: -92.974710 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -26.536 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -291.543363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.543363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.543363 (E_RNA) where: Base-Base interactions energy: -194.601 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.089 local terms energy: -96.853382 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -273.379173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.379173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.379173 (E_RNA) where: Base-Base interactions energy: -193.909 where: short stacking energy: -70.112 Base-Backbone interact. energy: -0.044 local terms energy: -79.426080 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -20.132 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: 418 Temperature: 1.150000 Total energy: -268.430178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.430178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.430178 (E_RNA) where: Base-Base interactions energy: -189.467 where: short stacking energy: -67.798 Base-Backbone interact. energy: -0.122 local terms energy: -78.840771 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -269.810274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.810274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.810274 (E_RNA) where: Base-Base interactions energy: -184.085 where: short stacking energy: -65.439 Base-Backbone interact. energy: -0.432 local terms energy: -85.293749 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -101.361667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.361667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.361667 (E_RNA) where: Base-Base interactions energy: -37.075 where: short stacking energy: -37.075 Base-Backbone interact. energy: -0.070 local terms energy: -64.217213 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -102.120691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.120691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.120691 (E_RNA) where: Base-Base interactions energy: -41.878 where: short stacking energy: -32.315 Base-Backbone interact. energy: -0.487 local terms energy: -59.755784 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -100.957426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.957426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.957426 (E_RNA) where: Base-Base interactions energy: -35.385 where: short stacking energy: -35.385 Base-Backbone interact. energy: -0.042 local terms energy: -65.530755 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -9.400 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -310.115849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.115849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.115849 (E_RNA) where: Base-Base interactions energy: -210.902 where: short stacking energy: -92.192 Base-Backbone interact. energy: -0.001 local terms energy: -99.213274 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -26.016 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -300.323318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.323318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.323318 (E_RNA) where: Base-Base interactions energy: -209.413 where: short stacking energy: -87.116 Base-Backbone interact. energy: -0.083 local terms energy: -90.827513 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -297.703127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.703127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.703127 (E_RNA) where: Base-Base interactions energy: -205.995 where: short stacking energy: -84.629 Base-Backbone interact. energy: -0.001 local terms energy: -91.707305 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -276.831923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.831923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.831923 (E_RNA) where: Base-Base interactions energy: -183.787 where: short stacking energy: -75.874 Base-Backbone interact. energy: -0.000 local terms energy: -93.044170 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -24.505 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -286.605360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.605360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.605360 (E_RNA) where: Base-Base interactions energy: -201.482 where: short stacking energy: -79.672 Base-Backbone interact. energy: -0.011 local terms energy: -85.111742 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -277.362284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.362284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.362284 (E_RNA) where: Base-Base interactions energy: -194.305 where: short stacking energy: -82.623 Base-Backbone interact. energy: -0.157 local terms energy: -82.900196 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -272.218712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.218712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.218712 (E_RNA) where: Base-Base interactions energy: -187.779 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.448 local terms energy: -83.990926 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -99.670327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.670327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.670327 (E_RNA) where: Base-Base interactions energy: -38.945 where: short stacking energy: -35.717 Base-Backbone interact. energy: -0.237 local terms energy: -60.487775 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -90.974016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.974016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.974016 (E_RNA) where: Base-Base interactions energy: -32.644 where: short stacking energy: -32.441 Base-Backbone interact. energy: -0.347 local terms energy: -57.982577 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -89.183152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.183152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.183152 (E_RNA) where: Base-Base interactions energy: -30.915 where: short stacking energy: -24.800 Base-Backbone interact. energy: -1.151 local terms energy: -57.117000 where: bonds (distance) C4'-P energy: -9.016 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -10.476 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -310.690014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.690014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.690014 (E_RNA) where: Base-Base interactions energy: -210.563 where: short stacking energy: -86.953 Base-Backbone interact. energy: -0.290 local terms energy: -99.837072 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -298.254807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.254807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.254807 (E_RNA) where: Base-Base interactions energy: -209.311 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.082 local terms energy: -88.861491 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -300.004689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.004689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.004689 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.005 local terms energy: -96.413592 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -28.269 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -291.088549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.088549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.088549 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -83.514 Base-Backbone interact. energy: 0.268 local terms energy: -83.671613 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -284.026702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.026702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.026702 (E_RNA) where: Base-Base interactions energy: -192.631 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.023 local terms energy: -91.372492 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -263.006397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.006397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.006397 (E_RNA) where: Base-Base interactions energy: -179.546 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.426 local terms energy: -83.033431 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -23.169 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: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -268.847105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.847105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.847105 (E_RNA) where: Base-Base interactions energy: -190.034 where: short stacking energy: -81.777 Base-Backbone interact. energy: -0.615 local terms energy: -78.198623 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -110.196896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.196896 (E_RNA) where: Base-Base interactions energy: -51.384 where: short stacking energy: -38.962 Base-Backbone interact. energy: 0.104 local terms energy: -58.916899 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -4.355 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: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -92.393587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.393587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.393587 (E_RNA) where: Base-Base interactions energy: -28.301 where: short stacking energy: -19.609 Base-Backbone interact. energy: -0.187 local terms energy: -63.905775 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -12.703 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -85.076101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.076101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.076101 (E_RNA) where: Base-Base interactions energy: -28.528 where: short stacking energy: -15.942 Base-Backbone interact. energy: -0.317 local terms energy: -56.230514 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: 0.113 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -311.078112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.078112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.078112 (E_RNA) where: Base-Base interactions energy: -207.438 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.009 local terms energy: -103.631251 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -304.317332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.317332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.317332 (E_RNA) where: Base-Base interactions energy: -206.078 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.060 local terms energy: -98.179764 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -296.566740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.566740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.566740 (E_RNA) where: Base-Base interactions energy: -208.497 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.027 local terms energy: -88.042586 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -281.594070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.594070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.594070 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.103 local terms energy: -83.513815 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -21.833 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -284.947634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.947634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947634 (E_RNA) where: Base-Base interactions energy: -195.604 where: short stacking energy: -76.020 Base-Backbone interact. energy: -0.143 local terms energy: -89.201027 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -267.378895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.378895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.378895 (E_RNA) where: Base-Base interactions energy: -187.707 where: short stacking energy: -74.885 Base-Backbone interact. energy: -0.040 local terms energy: -79.631642 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -20.867 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -248.777831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.777831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.777831 (E_RNA) where: Base-Base interactions energy: -163.212 where: short stacking energy: -62.551 Base-Backbone interact. energy: -0.293 local terms energy: -85.272698 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -98.896521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.896521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.896521 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -17.016 Base-Backbone interact. energy: -0.070 local terms energy: -56.735005 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: 4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -96.191217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.191217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.191217 (E_RNA) where: Base-Base interactions energy: -36.322 where: short stacking energy: -26.756 Base-Backbone interact. energy: -0.891 local terms energy: -58.978518 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -109.607589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.607589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.607589 (E_RNA) where: Base-Base interactions energy: -55.264 where: short stacking energy: -27.582 Base-Backbone interact. energy: -0.210 local terms energy: -54.133776 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -5.508 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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -312.427326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.427326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.427326 (E_RNA) where: Base-Base interactions energy: -213.566 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.154 local terms energy: -98.707807 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -305.284696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.284696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.284696 (E_RNA) where: Base-Base interactions energy: -203.013 where: short stacking energy: -83.893 Base-Backbone interact. energy: -0.151 local terms energy: -102.120515 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -295.150293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.150293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.150293 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -79.717 Base-Backbone interact. energy: -0.180 local terms energy: -92.037552 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -25.868 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: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -285.043459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.043459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.043459 (E_RNA) where: Base-Base interactions energy: -196.555 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.010 local terms energy: -88.479036 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -286.240102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.240102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.240102 (E_RNA) where: Base-Base interactions energy: -201.798 where: short stacking energy: -82.256 Base-Backbone interact. energy: -0.016 local terms energy: -84.425817 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -266.436538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.436538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.436538 (E_RNA) where: Base-Base interactions energy: -176.361 where: short stacking energy: -73.964 Base-Backbone interact. energy: -0.465 local terms energy: -89.610415 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -231.161917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.161917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.161917 (E_RNA) where: Base-Base interactions energy: -159.598 where: short stacking energy: -54.455 Base-Backbone interact. energy: -0.294 local terms energy: -71.269308 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -9.744 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -120.436305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.436305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.436305 (E_RNA) where: Base-Base interactions energy: -59.222 where: short stacking energy: -42.434 Base-Backbone interact. energy: -0.306 local terms energy: -60.908658 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -4.782 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -149.754966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.754966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.754966 (E_RNA) where: Base-Base interactions energy: -75.067 where: short stacking energy: -48.895 Base-Backbone interact. energy: 0.927 local terms energy: -75.614991 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -94.981415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.981415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.981415 (E_RNA) where: Base-Base interactions energy: -31.262 where: short stacking energy: -29.969 Base-Backbone interact. energy: -0.043 local terms energy: -63.676107 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -300.245129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.245129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.245129 (E_RNA) where: Base-Base interactions energy: -203.802 where: short stacking energy: -81.866 Base-Backbone interact. energy: 0.294 local terms energy: -96.737052 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -307.434541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.434541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.434541 (E_RNA) where: Base-Base interactions energy: -213.789 where: short stacking energy: -93.977 Base-Backbone interact. energy: -0.072 local terms energy: -93.573782 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -308.568917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.568917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.568917 (E_RNA) where: Base-Base interactions energy: -211.835 where: short stacking energy: -82.141 Base-Backbone interact. energy: 0.709 local terms energy: -97.442672 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -297.743713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.743713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.743713 (E_RNA) where: Base-Base interactions energy: -198.242 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.709 local terms energy: -98.793036 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -291.927770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.927770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.927770 (E_RNA) where: Base-Base interactions energy: -202.804 where: short stacking energy: -79.820 Base-Backbone interact. energy: -0.091 local terms energy: -89.032599 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -271.809060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.809060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.809060 (E_RNA) where: Base-Base interactions energy: -190.167 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.634 local terms energy: -81.007808 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -227.930952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.930952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.930952 (E_RNA) where: Base-Base interactions energy: -150.332 where: short stacking energy: -58.783 Base-Backbone interact. energy: 0.941 local terms energy: -78.539471 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -107.746526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.746526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.746526 (E_RNA) where: Base-Base interactions energy: -36.101 where: short stacking energy: -36.101 Base-Backbone interact. energy: -1.344 local terms energy: -70.302137 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -107.614727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.614727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.614727 (E_RNA) where: Base-Base interactions energy: -49.246 where: short stacking energy: -43.460 Base-Backbone interact. energy: 0.057 local terms energy: -58.425895 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -94.613837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.613837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.613837 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -36.388 Base-Backbone interact. energy: -0.106 local terms energy: -58.120012 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -308.487722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.487722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.487722 (E_RNA) where: Base-Base interactions energy: -212.805 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.573 local terms energy: -95.109900 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -289.592997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.592997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.592997 (E_RNA) where: Base-Base interactions energy: -194.899 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.037 local terms energy: -94.657505 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -295.762251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.762251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.762251 (E_RNA) where: Base-Base interactions energy: -201.961 where: short stacking energy: -83.525 Base-Backbone interact. energy: -0.001 local terms energy: -93.800335 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -26.067 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: 424 Temperature: 1.050000 Total energy: -285.870149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.870149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.870149 (E_RNA) where: Base-Base interactions energy: -198.461 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.048 local terms energy: -87.360891 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -277.798594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.798594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.798594 (E_RNA) where: Base-Base interactions energy: -189.596 where: short stacking energy: -72.268 Base-Backbone interact. energy: -0.734 local terms energy: -87.468469 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -282.172288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.172288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.172288 (E_RNA) where: Base-Base interactions energy: -192.858 where: short stacking energy: -74.006 Base-Backbone interact. energy: -0.004 local terms energy: -89.310571 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -229.827791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.827791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.827791 (E_RNA) where: Base-Base interactions energy: -158.844 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.847 local terms energy: -70.135942 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -17.367 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -119.700520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.700520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.700520 (E_RNA) where: Base-Base interactions energy: -52.194 where: short stacking energy: -46.770 Base-Backbone interact. energy: 0.255 local terms energy: -67.761127 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -7.664 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: 424 Temperature: 1.300000 Total energy: -97.489424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.489424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.489424 (E_RNA) where: Base-Base interactions energy: -34.532 where: short stacking energy: -32.551 Base-Backbone interact. energy: -0.229 local terms energy: -62.728157 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -4.937 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: 424 Temperature: 1.350000 Total energy: -83.387605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.387605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.387605 (E_RNA) where: Base-Base interactions energy: -34.979 where: short stacking energy: -29.743 Base-Backbone interact. energy: -0.259 local terms energy: -48.149159 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: 2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -309.517481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.517481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.517481 (E_RNA) where: Base-Base interactions energy: -212.685 where: short stacking energy: -85.356 Base-Backbone interact. energy: -0.594 local terms energy: -96.238409 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -9.304 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -297.500126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.500126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.500126 (E_RNA) where: Base-Base interactions energy: -203.414 where: short stacking energy: -87.671 Base-Backbone interact. energy: -0.003 local terms energy: -94.082882 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -26.738 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: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -294.952580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.952580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.952580 (E_RNA) where: Base-Base interactions energy: -207.848 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.009 local terms energy: -87.095917 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -26.494 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -298.690954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.690954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.690954 (E_RNA) where: Base-Base interactions energy: -202.592 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.029 local terms energy: -96.069732 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -263.890268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.890268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.890268 (E_RNA) where: Base-Base interactions energy: -172.149 where: short stacking energy: -74.955 Base-Backbone interact. energy: 0.084 local terms energy: -91.825257 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -278.353725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.353725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.353725 (E_RNA) where: Base-Base interactions energy: -188.848 where: short stacking energy: -71.424 Base-Backbone interact. energy: 0.432 local terms energy: -89.937498 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -23.593 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: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -234.667356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.667356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.667356 (E_RNA) where: Base-Base interactions energy: -148.018 where: short stacking energy: -63.342 Base-Backbone interact. energy: -0.055 local terms energy: -86.594448 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -105.250739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.250739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.250739 (E_RNA) where: Base-Base interactions energy: -51.343 where: short stacking energy: -34.385 Base-Backbone interact. energy: 0.201 local terms energy: -54.108207 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -1.286 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -96.820037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.820037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.820037 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -38.670 Base-Backbone interact. energy: 0.840 local terms energy: -57.367740 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -7.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -92.447543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.447543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.447543 (E_RNA) where: Base-Base interactions energy: -31.430 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.237 local terms energy: -60.781156 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: 3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -307.854137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.854137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.854137 (E_RNA) where: Base-Base interactions energy: -205.824 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.007 local terms energy: -102.023030 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -303.296226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.296226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.296226 (E_RNA) where: Base-Base interactions energy: -202.119 where: short stacking energy: -81.778 Base-Backbone interact. energy: -0.788 local terms energy: -100.389518 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -27.364 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: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -298.074103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.074103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.074103 (E_RNA) where: Base-Base interactions energy: -215.634 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.051 local terms energy: -82.389455 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -290.633187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.633187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.633187 (E_RNA) where: Base-Base interactions energy: -191.191 where: short stacking energy: -80.436 Base-Backbone interact. energy: -0.512 local terms energy: -98.930089 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -280.148537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.148537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.148537 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.077 local terms energy: -92.138407 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -265.458611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.458611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.458611 (E_RNA) where: Base-Base interactions energy: -184.517 where: short stacking energy: -82.452 Base-Backbone interact. energy: -0.019 local terms energy: -80.922340 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -22.304 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -220.315195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.315195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.315195 (E_RNA) where: Base-Base interactions energy: -146.499 where: short stacking energy: -52.491 Base-Backbone interact. energy: -0.114 local terms energy: -73.701998 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -106.040156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.040156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.040156 (E_RNA) where: Base-Base interactions energy: -44.963 where: short stacking energy: -40.558 Base-Backbone interact. energy: -0.214 local terms energy: -60.863677 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -1.999 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -96.971753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.971753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.971753 (E_RNA) where: Base-Base interactions energy: -30.211 where: short stacking energy: -30.074 Base-Backbone interact. energy: -2.116 local terms energy: -64.644519 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -86.059542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.059542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.059542 (E_RNA) where: Base-Base interactions energy: -25.199 where: short stacking energy: -24.404 Base-Backbone interact. energy: -0.103 local terms energy: -60.757744 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -13.133 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -307.195192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.195192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.195192 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -85.416 Base-Backbone interact. energy: -0.093 local terms energy: -95.923143 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -302.417902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.417902 (E_RNA) where: Base-Base interactions energy: -199.344 where: short stacking energy: -87.824 Base-Backbone interact. energy: -0.144 local terms energy: -102.930435 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -292.298361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.298361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.298361 (E_RNA) where: Base-Base interactions energy: -197.844 where: short stacking energy: -84.103 Base-Backbone interact. energy: -0.014 local terms energy: -94.440529 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -294.380516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.380516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.380516 (E_RNA) where: Base-Base interactions energy: -205.103 where: short stacking energy: -83.480 Base-Backbone interact. energy: 1.145 local terms energy: -90.422447 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -277.028454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.028454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.028454 (E_RNA) where: Base-Base interactions energy: -192.874 where: short stacking energy: -78.068 Base-Backbone interact. energy: -0.022 local terms energy: -84.132363 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -278.160969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.160969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.160969 (E_RNA) where: Base-Base interactions energy: -183.839 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.709 local terms energy: -93.612768 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -224.065494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.065494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.065494 (E_RNA) where: Base-Base interactions energy: -150.033 where: short stacking energy: -50.591 Base-Backbone interact. energy: 0.473 local terms energy: -74.505394 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -113.740144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.740144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.740144 (E_RNA) where: Base-Base interactions energy: -46.837 where: short stacking energy: -36.513 Base-Backbone interact. energy: 1.282 local terms energy: -68.185569 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -96.181608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.181608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.181608 (E_RNA) where: Base-Base interactions energy: -29.781 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.325 local terms energy: -66.075435 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -78.677862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.677862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.677862 (E_RNA) where: Base-Base interactions energy: -24.804 where: short stacking energy: -24.804 Base-Backbone interact. energy: -0.046 local terms energy: -53.828032 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: 0.264 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -308.312919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.312919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.312919 (E_RNA) where: Base-Base interactions energy: -211.297 where: short stacking energy: -85.600 Base-Backbone interact. energy: -1.259 local terms energy: -95.756869 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -299.963241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.963241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.963241 (E_RNA) where: Base-Base interactions energy: -206.523 where: short stacking energy: -84.542 Base-Backbone interact. energy: -0.076 local terms energy: -93.364358 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -299.116536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.116536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.116536 (E_RNA) where: Base-Base interactions energy: -203.360 where: short stacking energy: -79.091 Base-Backbone interact. energy: 0.322 local terms energy: -96.078485 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -291.071879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.071879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.071879 (E_RNA) where: Base-Base interactions energy: -209.632 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.156 local terms energy: -81.283259 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -27.449 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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -286.605692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.605692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.605692 (E_RNA) where: Base-Base interactions energy: -189.845 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.001 local terms energy: -96.760278 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -25.695 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -280.132891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.132891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.132891 (E_RNA) where: Base-Base interactions energy: -194.715 where: short stacking energy: -76.155 Base-Backbone interact. energy: 0.124 local terms energy: -85.542252 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -227.047083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.047083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.047083 (E_RNA) where: Base-Base interactions energy: -147.619 where: short stacking energy: -62.885 Base-Backbone interact. energy: -0.063 local terms energy: -79.364812 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -101.829331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.829331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.829331 (E_RNA) where: Base-Base interactions energy: -43.849 where: short stacking energy: -35.807 Base-Backbone interact. energy: -0.171 local terms energy: -57.809308 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -99.272296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.272296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.272296 (E_RNA) where: Base-Base interactions energy: -37.782 where: short stacking energy: -25.315 Base-Backbone interact. energy: -0.746 local terms energy: -60.744524 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -86.872161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.872161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.872161 (E_RNA) where: Base-Base interactions energy: -34.802 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.756 local terms energy: -51.314431 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -310.749566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.749566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.749566 (E_RNA) where: Base-Base interactions energy: -214.828 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.013 local terms energy: -95.909180 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -293.703115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.703115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.703115 (E_RNA) where: Base-Base interactions energy: -196.924 where: short stacking energy: -79.185 Base-Backbone interact. energy: -0.053 local terms energy: -96.726784 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -27.119 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: 429 Temperature: 1.000000 Total energy: -296.836727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.836727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.836727 (E_RNA) where: Base-Base interactions energy: -209.553 where: short stacking energy: -86.259 Base-Backbone interact. energy: -0.010 local terms energy: -87.274034 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -292.738126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.738126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.738126 (E_RNA) where: Base-Base interactions energy: -196.985 where: short stacking energy: -80.012 Base-Backbone interact. energy: -0.004 local terms energy: -95.748861 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -302.433483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.433483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.433483 (E_RNA) where: Base-Base interactions energy: -209.526 where: short stacking energy: -86.216 Base-Backbone interact. energy: -0.011 local terms energy: -92.896062 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -28.242 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: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -290.724047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.724047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.724047 (E_RNA) where: Base-Base interactions energy: -204.530 where: short stacking energy: -80.661 Base-Backbone interact. energy: -0.091 local terms energy: -86.103823 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -221.878491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.878491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.878491 (E_RNA) where: Base-Base interactions energy: -148.259 where: short stacking energy: -62.797 Base-Backbone interact. energy: -0.053 local terms energy: -73.566102 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -16.888 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -107.142286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.142286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.142286 (E_RNA) where: Base-Base interactions energy: -53.067 where: short stacking energy: -27.183 Base-Backbone interact. energy: -0.301 local terms energy: -53.774524 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: 1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -109.777919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.777919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.777919 (E_RNA) where: Base-Base interactions energy: -47.079 where: short stacking energy: -31.152 Base-Backbone interact. energy: 0.865 local terms energy: -63.564529 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -4.319 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: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -92.018838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.018838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.018838 (E_RNA) where: Base-Base interactions energy: -38.054 where: short stacking energy: -32.270 Base-Backbone interact. energy: 1.458 local terms energy: -55.422861 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: 0.631 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -306.119990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.119990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.119990 (E_RNA) where: Base-Base interactions energy: -213.226 where: short stacking energy: -79.793 Base-Backbone interact. energy: -0.024 local terms energy: -92.869625 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -25.270 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -303.239253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.239253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.239253 (E_RNA) where: Base-Base interactions energy: -203.724 where: short stacking energy: -81.815 Base-Backbone interact. energy: -0.002 local terms energy: -99.512962 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -27.280 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -284.153047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.153047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.153047 (E_RNA) where: Base-Base interactions energy: -199.940 where: short stacking energy: -77.501 Base-Backbone interact. energy: -0.029 local terms energy: -84.184206 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -23.554 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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -279.742345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.742345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.742345 (E_RNA) where: Base-Base interactions energy: -186.894 where: short stacking energy: -83.693 Base-Backbone interact. energy: -0.709 local terms energy: -92.139905 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -28.115 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: 430 Temperature: 1.100000 Total energy: -279.577548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.577548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.577548 (E_RNA) where: Base-Base interactions energy: -183.106 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.004 local terms energy: -96.466670 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -27.337 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -275.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.836801 (E_RNA) where: Base-Base interactions energy: -189.669 where: short stacking energy: -80.913 Base-Backbone interact. energy: -0.185 local terms energy: -85.983206 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -221.582803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.582803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.582803 (E_RNA) where: Base-Base interactions energy: -154.311 where: short stacking energy: -62.208 Base-Backbone interact. energy: -0.008 local terms energy: -67.264693 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -106.546095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.546095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.546095 (E_RNA) where: Base-Base interactions energy: -57.546 where: short stacking energy: -34.263 Base-Backbone interact. energy: -0.394 local terms energy: -48.605637 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -100.684429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.684429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.684429 (E_RNA) where: Base-Base interactions energy: -43.183 where: short stacking energy: -30.479 Base-Backbone interact. energy: 0.716 local terms energy: -58.217522 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -5.448 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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -154.948932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.948932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.948932 (E_RNA) where: Base-Base interactions energy: -96.363 where: short stacking energy: -40.822 Base-Backbone interact. energy: -0.187 local terms energy: -58.399131 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -302.974735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.974735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.974735 (E_RNA) where: Base-Base interactions energy: -211.455 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.095 local terms energy: -91.424610 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -26.780 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: 431 Temperature: 0.950000 Total energy: -301.603781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.603781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.603781 (E_RNA) where: Base-Base interactions energy: -207.713 where: short stacking energy: -82.822 Base-Backbone interact. energy: -0.003 local terms energy: -93.888235 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -23.292 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: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -286.085505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.085505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.085505 (E_RNA) where: Base-Base interactions energy: -196.348 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.009 local terms energy: -89.728691 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -288.815640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.815640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.815640 (E_RNA) where: Base-Base interactions energy: -199.618 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.231 local terms energy: -88.966741 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -275.661860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.661860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.661860 (E_RNA) where: Base-Base interactions energy: -187.412 where: short stacking energy: -84.420 Base-Backbone interact. energy: 0.285 local terms energy: -88.535648 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -276.086373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.086373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.086373 (E_RNA) where: Base-Base interactions energy: -192.081 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.010 local terms energy: -83.994848 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -226.530688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.530688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.530688 (E_RNA) where: Base-Base interactions energy: -159.894 where: short stacking energy: -69.156 Base-Backbone interact. energy: -0.052 local terms energy: -66.584696 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -120.044430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.044430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.044430 (E_RNA) where: Base-Base interactions energy: -56.638 where: short stacking energy: -32.231 Base-Backbone interact. energy: -0.437 local terms energy: -62.969156 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -91.909773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.909773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.909773 (E_RNA) where: Base-Base interactions energy: -30.860 where: short stacking energy: -21.637 Base-Backbone interact. energy: 0.630 local terms energy: -61.680119 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -102.538035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.538035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.538035 (E_RNA) where: Base-Base interactions energy: -44.361 where: short stacking energy: -25.672 Base-Backbone interact. energy: -0.135 local terms energy: -58.042000 where: bonds (distance) C4'-P energy: -9.504 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -303.186410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.186410 (E_RNA) where: Base-Base interactions energy: -208.766 where: short stacking energy: -76.914 Base-Backbone interact. energy: -0.093 local terms energy: -94.327230 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -27.078 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: 432 Temperature: 0.950000 Total energy: -309.646530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.646530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.646530 (E_RNA) where: Base-Base interactions energy: -214.088 where: short stacking energy: -89.132 Base-Backbone interact. energy: -0.280 local terms energy: -95.278615 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -288.698035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.698035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.698035 (E_RNA) where: Base-Base interactions energy: -195.659 where: short stacking energy: -82.842 Base-Backbone interact. energy: -0.086 local terms energy: -92.953763 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -10.254 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: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -290.781751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.781751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.781751 (E_RNA) where: Base-Base interactions energy: -197.780 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.496 local terms energy: -92.506004 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -281.406667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.406667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.406667 (E_RNA) where: Base-Base interactions energy: -195.832 where: short stacking energy: -79.822 Base-Backbone interact. energy: -0.006 local terms energy: -85.569045 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -279.017783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.017783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.017783 (E_RNA) where: Base-Base interactions energy: -196.341 where: short stacking energy: -75.063 Base-Backbone interact. energy: -0.103 local terms energy: -82.573118 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -250.535468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.535468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.535468 (E_RNA) where: Base-Base interactions energy: -165.501 where: short stacking energy: -62.167 Base-Backbone interact. energy: -0.542 local terms energy: -84.492199 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -19.321 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -141.381950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.381950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.381950 (E_RNA) where: Base-Base interactions energy: -79.150 where: short stacking energy: -41.251 Base-Backbone interact. energy: -0.214 local terms energy: -62.017983 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -9.117 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -102.435849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.435849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.435849 (E_RNA) where: Base-Base interactions energy: -50.625 where: short stacking energy: -35.857 Base-Backbone interact. energy: -0.045 local terms energy: -51.766044 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -4.554 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: 432 Temperature: 1.350000 Total energy: -84.279668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.279668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.279668 (E_RNA) where: Base-Base interactions energy: -33.547 where: short stacking energy: -22.483 Base-Backbone interact. energy: -0.239 local terms energy: -50.493760 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -10.310 flat angles P-C4'-P energy: -13.158 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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -303.867849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.867849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.867849 (E_RNA) where: Base-Base interactions energy: -212.940 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.006 local terms energy: -90.922214 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -296.499289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.499289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.499289 (E_RNA) where: Base-Base interactions energy: -199.211 where: short stacking energy: -92.506 Base-Backbone interact. energy: -0.313 local terms energy: -96.976216 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -282.369688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.369688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.369688 (E_RNA) where: Base-Base interactions energy: -204.836 where: short stacking energy: -66.834 Base-Backbone interact. energy: -0.272 local terms energy: -77.261100 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -20.473 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: 433 Temperature: 1.050000 Total energy: -272.002673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.002673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.002673 (E_RNA) where: Base-Base interactions energy: -185.165 where: short stacking energy: -67.484 Base-Backbone interact. energy: 1.023 local terms energy: -87.861342 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -275.960925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.960925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.960925 (E_RNA) where: Base-Base interactions energy: -186.290 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.059 local terms energy: -89.611501 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -21.285 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -248.907077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.907077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.907077 (E_RNA) where: Base-Base interactions energy: -167.005 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.557 local terms energy: -81.345382 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -18.338 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: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -272.532588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.532588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.532588 (E_RNA) where: Base-Base interactions energy: -188.941 where: short stacking energy: -72.111 Base-Backbone interact. energy: -0.070 local terms energy: -83.521383 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -161.645195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.645195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.645195 (E_RNA) where: Base-Base interactions energy: -95.588 where: short stacking energy: -41.001 Base-Backbone interact. energy: -0.105 local terms energy: -65.952012 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -90.342710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.342710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.342710 (E_RNA) where: Base-Base interactions energy: -31.120 where: short stacking energy: -26.059 Base-Backbone interact. energy: -1.119 local terms energy: -58.103460 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: 7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -92.726056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.726056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.726056 (E_RNA) where: Base-Base interactions energy: -40.240 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.245 local terms energy: -52.240252 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: 1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -305.571876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.571876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.571876 (E_RNA) where: Base-Base interactions energy: -206.413 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.018 local terms energy: -99.141307 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -26.972 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -307.547345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.547345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.547345 (E_RNA) where: Base-Base interactions energy: -209.057 where: short stacking energy: -86.443 Base-Backbone interact. energy: -0.054 local terms energy: -98.435594 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -28.337 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -294.450739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.450739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.450739 (E_RNA) where: Base-Base interactions energy: -198.332 where: short stacking energy: -77.102 Base-Backbone interact. energy: -0.002 local terms energy: -96.116696 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -26.793 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: 434 Temperature: 1.050000 Total energy: -289.072556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.072556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.072556 (E_RNA) where: Base-Base interactions energy: -199.957 where: short stacking energy: -86.570 Base-Backbone interact. energy: 0.036 local terms energy: -89.152300 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -291.463634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.463634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.463634 (E_RNA) where: Base-Base interactions energy: -206.464 where: short stacking energy: -91.525 Base-Backbone interact. energy: 0.935 local terms energy: -85.935024 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -25.210 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: 434 Temperature: 1.150000 Total energy: -273.731187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.731187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731187 (E_RNA) where: Base-Base interactions energy: -190.990 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.255 local terms energy: -82.486135 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -275.616661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.616661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.616661 (E_RNA) where: Base-Base interactions energy: -197.440 where: short stacking energy: -77.208 Base-Backbone interact. energy: -0.021 local terms energy: -78.156227 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -9.780 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -164.793563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.793563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.793563 (E_RNA) where: Base-Base interactions energy: -96.127 where: short stacking energy: -49.452 Base-Backbone interact. energy: -0.051 local terms energy: -68.615496 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -10.880 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: 434 Temperature: 1.300000 Total energy: -104.446066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.446066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.446066 (E_RNA) where: Base-Base interactions energy: -53.813 where: short stacking energy: -23.095 Base-Backbone interact. energy: -1.258 local terms energy: -49.374398 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -10.498 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -87.612522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.612522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.612522 (E_RNA) where: Base-Base interactions energy: -29.599 where: short stacking energy: -27.248 Base-Backbone interact. energy: -0.259 local terms energy: -57.754575 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -4.162 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: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -302.495564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.495564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.495564 (E_RNA) where: Base-Base interactions energy: -204.387 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.098 local terms energy: -98.010078 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -28.890 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -297.919691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.919691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.919691 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -80.103 Base-Backbone interact. energy: -0.108 local terms energy: -87.490436 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -292.133806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.133806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.133806 (E_RNA) where: Base-Base interactions energy: -206.432 where: short stacking energy: -82.092 Base-Backbone interact. energy: -0.089 local terms energy: -85.612721 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -281.926197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.926197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.926197 (E_RNA) where: Base-Base interactions energy: -185.086 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.576 local terms energy: -96.264343 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -279.499366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.499366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.499366 (E_RNA) where: Base-Base interactions energy: -188.539 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.113 local terms energy: -90.847235 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -9.435 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -277.274141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.274141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.274141 (E_RNA) where: Base-Base interactions energy: -191.638 where: short stacking energy: -84.021 Base-Backbone interact. energy: -0.107 local terms energy: -85.528593 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -25.807 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -269.277062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.277062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.277062 (E_RNA) where: Base-Base interactions energy: -183.915 where: short stacking energy: -78.624 Base-Backbone interact. energy: -0.016 local terms energy: -85.345820 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -193.429908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.429908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.429908 (E_RNA) where: Base-Base interactions energy: -114.192 where: short stacking energy: -60.486 Base-Backbone interact. energy: -0.268 local terms energy: -78.969345 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -102.240925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.240925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.240925 (E_RNA) where: Base-Base interactions energy: -37.710 where: short stacking energy: -37.710 Base-Backbone interact. energy: -0.270 local terms energy: -64.260811 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -11.882 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: 435 Temperature: 1.350000 Total energy: -89.546551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.546551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.546551 (E_RNA) where: Base-Base interactions energy: -31.206 where: short stacking energy: -31.375 Base-Backbone interact. energy: -0.012 local terms energy: -58.328276 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -3.504 tors. eta vs tors. theta energy: -2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -297.709606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.709606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.709606 (E_RNA) where: Base-Base interactions energy: -206.116 where: short stacking energy: -78.617 Base-Backbone interact. energy: -0.043 local terms energy: -91.550257 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -298.603428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.603428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.603428 (E_RNA) where: Base-Base interactions energy: -202.633 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.027 local terms energy: -95.943070 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -305.092753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.092753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.092753 (E_RNA) where: Base-Base interactions energy: -209.844 where: short stacking energy: -84.757 Base-Backbone interact. energy: -0.825 local terms energy: -94.424450 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -301.789844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.789844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.789844 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -83.420 Base-Backbone interact. energy: -0.079 local terms energy: -102.449431 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -26.462 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -281.534547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.534547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.534547 (E_RNA) where: Base-Base interactions energy: -190.356 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.097 local terms energy: -91.081839 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -268.954721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.954721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.954721 (E_RNA) where: Base-Base interactions energy: -184.711 where: short stacking energy: -80.019 Base-Backbone interact. energy: -0.008 local terms energy: -84.235862 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -280.966462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.966462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.966462 (E_RNA) where: Base-Base interactions energy: -201.456 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.014 local terms energy: -79.496610 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -186.593121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593121 (E_RNA) where: Base-Base interactions energy: -119.182 where: short stacking energy: -53.576 Base-Backbone interact. energy: 2.028 local terms energy: -69.438695 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -15.108 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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -95.539786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.539786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.539786 (E_RNA) where: Base-Base interactions energy: -33.875 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.007 local terms energy: -61.658305 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -3.729 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -92.602975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.602975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.602975 (E_RNA) where: Base-Base interactions energy: -35.389 where: short stacking energy: -14.444 Base-Backbone interact. energy: 0.017 local terms energy: -57.231239 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -307.682528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.682528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.682528 (E_RNA) where: Base-Base interactions energy: -209.875 where: short stacking energy: -81.207 Base-Backbone interact. energy: -0.583 local terms energy: -97.224307 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -313.113624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.113624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.113624 (E_RNA) where: Base-Base interactions energy: -215.057 where: short stacking energy: -85.903 Base-Backbone interact. energy: -0.022 local terms energy: -98.034125 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -297.615614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.615614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.615614 (E_RNA) where: Base-Base interactions energy: -199.392 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.057 local terms energy: -98.166271 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -26.783 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -296.941084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.941084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.941084 (E_RNA) where: Base-Base interactions energy: -211.251 where: short stacking energy: -86.929 Base-Backbone interact. energy: -0.107 local terms energy: -85.583343 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -25.040 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -283.085182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.085182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.085182 (E_RNA) where: Base-Base interactions energy: -198.247 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.295 local terms energy: -84.542737 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -260.061426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.061426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.061426 (E_RNA) where: Base-Base interactions energy: -185.733 where: short stacking energy: -78.664 Base-Backbone interact. energy: 0.475 local terms energy: -74.802528 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -22.263 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -265.061724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.061724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.061724 (E_RNA) where: Base-Base interactions energy: -190.281 where: short stacking energy: -78.804 Base-Backbone interact. energy: -0.090 local terms energy: -74.690412 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -201.592044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.592044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.592044 (E_RNA) where: Base-Base interactions energy: -119.665 where: short stacking energy: -60.125 Base-Backbone interact. energy: -0.062 local terms energy: -81.864482 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -93.750057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.750057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.750057 (E_RNA) where: Base-Base interactions energy: -36.422 where: short stacking energy: -24.704 Base-Backbone interact. energy: -0.241 local terms energy: -57.087301 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -111.885315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.885315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.885315 (E_RNA) where: Base-Base interactions energy: -52.578 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.254 local terms energy: -59.052386 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -305.215443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.215443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.215443 (E_RNA) where: Base-Base interactions energy: -209.027 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.047 local terms energy: -96.141800 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -303.524817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524817 (E_RNA) where: Base-Base interactions energy: -206.858 where: short stacking energy: -85.629 Base-Backbone interact. energy: -0.051 local terms energy: -96.615441 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -298.844069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.844069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.844069 (E_RNA) where: Base-Base interactions energy: -202.509 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.065 local terms energy: -96.269797 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -26.437 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -284.957969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.957969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.957969 (E_RNA) where: Base-Base interactions energy: -190.451 where: short stacking energy: -85.009 Base-Backbone interact. energy: 0.081 local terms energy: -94.588473 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -26.995 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -287.405336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.405336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.405336 (E_RNA) where: Base-Base interactions energy: -195.996 where: short stacking energy: -74.234 Base-Backbone interact. energy: -0.166 local terms energy: -91.243275 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -22.229 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: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -222.907322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.907322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.907322 (E_RNA) where: Base-Base interactions energy: -140.803 where: short stacking energy: -63.700 Base-Backbone interact. energy: -0.619 local terms energy: -81.485870 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -262.751418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.751418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.751418 (E_RNA) where: Base-Base interactions energy: -182.411 where: short stacking energy: -76.615 Base-Backbone interact. energy: -0.180 local terms energy: -80.160873 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -158.585571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.585571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.585571 (E_RNA) where: Base-Base interactions energy: -99.377 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.036 local terms energy: -59.172974 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -9.821 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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -101.517610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.517610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.517610 (E_RNA) where: Base-Base interactions energy: -42.804 where: short stacking energy: -37.528 Base-Backbone interact. energy: 1.620 local terms energy: -60.333180 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -102.450742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.450742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.450742 (E_RNA) where: Base-Base interactions energy: -34.266 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.114 local terms energy: -68.070591 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -304.753070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.753070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.753070 (E_RNA) where: Base-Base interactions energy: -205.197 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.108 local terms energy: -99.448635 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -29.285 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -305.409209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.409209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.409209 (E_RNA) where: Base-Base interactions energy: -212.520 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.101 local terms energy: -92.788939 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -12.263 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: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -294.329676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.329676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.329676 (E_RNA) where: Base-Base interactions energy: -204.816 where: short stacking energy: -77.655 Base-Backbone interact. energy: -0.222 local terms energy: -89.291839 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -26.045 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -292.212817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.212817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.212817 (E_RNA) where: Base-Base interactions energy: -202.534 where: short stacking energy: -83.078 Base-Backbone interact. energy: -0.085 local terms energy: -89.594016 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -290.216250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.216250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.216250 (E_RNA) where: Base-Base interactions energy: -198.561 where: short stacking energy: -86.391 Base-Backbone interact. energy: -0.029 local terms energy: -91.626284 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -266.084230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.084230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.084230 (E_RNA) where: Base-Base interactions energy: -190.397 where: short stacking energy: -79.212 Base-Backbone interact. energy: -0.754 local terms energy: -74.933689 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -276.042339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.042339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.042339 (E_RNA) where: Base-Base interactions energy: -190.084 where: short stacking energy: -78.523 Base-Backbone interact. energy: -0.001 local terms energy: -85.957001 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -138.066458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.066458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.066458 (E_RNA) where: Base-Base interactions energy: -78.022 where: short stacking energy: -35.726 Base-Backbone interact. energy: 0.750 local terms energy: -60.793891 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -92.327307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.327307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.327307 (E_RNA) where: Base-Base interactions energy: -34.830 where: short stacking energy: -32.959 Base-Backbone interact. energy: -0.064 local terms energy: -57.433605 where: bonds (distance) C4'-P energy: -6.888 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -6.894 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: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -102.944639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.944639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.944639 (E_RNA) where: Base-Base interactions energy: -39.780 where: short stacking energy: -28.253 Base-Backbone interact. energy: 1.017 local terms energy: -64.181617 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -305.105947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.105947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.105947 (E_RNA) where: Base-Base interactions energy: -209.602 where: short stacking energy: -88.979 Base-Backbone interact. energy: -0.556 local terms energy: -94.947148 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -27.078 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: 440 Temperature: 0.950000 Total energy: -305.432130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.432130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.432130 (E_RNA) where: Base-Base interactions energy: -211.510 where: short stacking energy: -87.509 Base-Backbone interact. energy: -0.038 local terms energy: -93.884102 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -29.173 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -297.902902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.902902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.902902 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -80.148 Base-Backbone interact. energy: 0.145 local terms energy: -96.855528 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -295.182765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.182765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.182765 (E_RNA) where: Base-Base interactions energy: -210.472 where: short stacking energy: -90.668 Base-Backbone interact. energy: -0.001 local terms energy: -84.709882 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -278.057174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.057174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.057174 (E_RNA) where: Base-Base interactions energy: -180.790 where: short stacking energy: -66.861 Base-Backbone interact. energy: -0.008 local terms energy: -97.259162 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -274.602052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.602052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.602052 (E_RNA) where: Base-Base interactions energy: -186.243 where: short stacking energy: -71.553 Base-Backbone interact. energy: -0.058 local terms energy: -88.300610 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -274.451091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.451091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.451091 (E_RNA) where: Base-Base interactions energy: -182.286 where: short stacking energy: -83.521 Base-Backbone interact. energy: -0.329 local terms energy: -91.835662 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -103.442556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.442556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.442556 (E_RNA) where: Base-Base interactions energy: -41.570 where: short stacking energy: -36.883 Base-Backbone interact. energy: -0.049 local terms energy: -61.823959 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -111.151673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.151673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.151673 (E_RNA) where: Base-Base interactions energy: -52.306 where: short stacking energy: -27.896 Base-Backbone interact. energy: -1.154 local terms energy: -57.690954 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -1.094 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: 440 Temperature: 1.350000 Total energy: -96.081102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.081102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.081102 (E_RNA) where: Base-Base interactions energy: -35.972 where: short stacking energy: -25.413 Base-Backbone interact. energy: -0.309 local terms energy: -59.800491 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -305.885135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.885135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.885135 (E_RNA) where: Base-Base interactions energy: -209.985 where: short stacking energy: -84.705 Base-Backbone interact. energy: 0.156 local terms energy: -96.056140 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -302.981840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.981840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.981840 (E_RNA) where: Base-Base interactions energy: -208.166 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.472 local terms energy: -94.344408 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -291.756433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.756433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.756433 (E_RNA) where: Base-Base interactions energy: -197.356 where: short stacking energy: -82.167 Base-Backbone interact. energy: -0.342 local terms energy: -94.058380 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -31.002 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -297.650527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.650527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.650527 (E_RNA) where: Base-Base interactions energy: -204.864 where: short stacking energy: -83.263 Base-Backbone interact. energy: -0.105 local terms energy: -92.681193 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -285.866263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.866263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.866263 (E_RNA) where: Base-Base interactions energy: -192.688 where: short stacking energy: -84.635 Base-Backbone interact. energy: -0.003 local terms energy: -93.175811 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -28.243 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: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -281.328437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.328437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.328437 (E_RNA) where: Base-Base interactions energy: -197.791 where: short stacking energy: -82.124 Base-Backbone interact. energy: 0.358 local terms energy: -83.895736 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -283.521560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.521560 (E_RNA) where: Base-Base interactions energy: -196.643 where: short stacking energy: -78.464 Base-Backbone interact. energy: -0.219 local terms energy: -86.659184 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -24.444 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: 441 Temperature: 1.250000 Total energy: -99.264942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.264942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.264942 (E_RNA) where: Base-Base interactions energy: -33.953 where: short stacking energy: -24.144 Base-Backbone interact. energy: -0.882 local terms energy: -64.430010 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -3.584 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -93.643561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.643561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.643561 (E_RNA) where: Base-Base interactions energy: -31.829 where: short stacking energy: -21.951 Base-Backbone interact. energy: 0.293 local terms energy: -62.107687 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -12.609 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: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -96.427685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.427685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.427685 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -33.591 Base-Backbone interact. energy: 0.163 local terms energy: -62.999955 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -13.153 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: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -299.881966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.881966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.881966 (E_RNA) where: Base-Base interactions energy: -205.484 where: short stacking energy: -90.280 Base-Backbone interact. energy: -0.003 local terms energy: -94.394763 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -305.473994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.473994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.473994 (E_RNA) where: Base-Base interactions energy: -208.819 where: short stacking energy: -84.154 Base-Backbone interact. energy: -0.557 local terms energy: -96.097961 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -25.899 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: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -295.332347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.332347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.332347 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.074 local terms energy: -99.784120 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -24.629 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: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -286.702111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.702111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.702111 (E_RNA) where: Base-Base interactions energy: -191.795 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.016 local terms energy: -94.891560 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -286.384350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.384350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.384350 (E_RNA) where: Base-Base interactions energy: -189.572 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.001 local terms energy: -96.811391 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -268.972085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.972085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.972085 (E_RNA) where: Base-Base interactions energy: -188.683 where: short stacking energy: -81.567 Base-Backbone interact. energy: -0.378 local terms energy: -79.911269 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -24.540 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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -268.105325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.105325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.105325 (E_RNA) where: Base-Base interactions energy: -184.704 where: short stacking energy: -68.582 Base-Backbone interact. energy: -0.020 local terms energy: -83.381550 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -103.025518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.025518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.025518 (E_RNA) where: Base-Base interactions energy: -30.520 where: short stacking energy: -24.901 Base-Backbone interact. energy: -0.237 local terms energy: -72.268319 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -99.020613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.020613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.020613 (E_RNA) where: Base-Base interactions energy: -47.873 where: short stacking energy: -37.678 Base-Backbone interact. energy: 0.192 local terms energy: -51.339400 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -3.868 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -89.925375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.925375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.925375 (E_RNA) where: Base-Base interactions energy: -32.291 where: short stacking energy: -29.607 Base-Backbone interact. energy: -1.513 local terms energy: -56.122026 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -3.212 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -306.147930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.147930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.147930 (E_RNA) where: Base-Base interactions energy: -213.822 where: short stacking energy: -87.617 Base-Backbone interact. energy: -0.003 local terms energy: -92.323411 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -301.112816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.112816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.112816 (E_RNA) where: Base-Base interactions energy: -208.224 where: short stacking energy: -79.144 Base-Backbone interact. energy: -0.101 local terms energy: -92.788315 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -27.128 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -283.695452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.695452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.695452 (E_RNA) where: Base-Base interactions energy: -192.894 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.039 local terms energy: -90.763242 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -292.166957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.166957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.166957 (E_RNA) where: Base-Base interactions energy: -198.595 where: short stacking energy: -81.899 Base-Backbone interact. energy: -0.489 local terms energy: -93.082758 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -289.668521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.668521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.668521 (E_RNA) where: Base-Base interactions energy: -198.651 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.003 local terms energy: -91.014223 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -27.784 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: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -271.987329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.987329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.987329 (E_RNA) where: Base-Base interactions energy: -193.628 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.012 local terms energy: -78.347369 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -24.616 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: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -267.551033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.551033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.551033 (E_RNA) where: Base-Base interactions energy: -176.993 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.071 local terms energy: -90.486953 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -119.094628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.094628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.094628 (E_RNA) where: Base-Base interactions energy: -52.499 where: short stacking energy: -42.512 Base-Backbone interact. energy: -0.009 local terms energy: -66.586147 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -92.560880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.560880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.560880 (E_RNA) where: Base-Base interactions energy: -38.003 where: short stacking energy: -24.833 Base-Backbone interact. energy: -0.743 local terms energy: -53.814513 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -87.250471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.250471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.250471 (E_RNA) where: Base-Base interactions energy: -30.945 where: short stacking energy: -28.187 Base-Backbone interact. energy: -0.407 local terms energy: -55.899285 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -300.221687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.221687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.221687 (E_RNA) where: Base-Base interactions energy: -209.363 where: short stacking energy: -82.874 Base-Backbone interact. energy: 0.604 local terms energy: -91.462404 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -298.003828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.003828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.003828 (E_RNA) where: Base-Base interactions energy: -199.315 where: short stacking energy: -76.793 Base-Backbone interact. energy: -0.007 local terms energy: -98.681232 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -28.183 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: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -302.539147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.539147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.539147 (E_RNA) where: Base-Base interactions energy: -203.769 where: short stacking energy: -84.965 Base-Backbone interact. energy: -0.156 local terms energy: -98.613662 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -27.827 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: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -293.755551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.755551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.755551 (E_RNA) where: Base-Base interactions energy: -201.090 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.595 local terms energy: -92.069999 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -279.965610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.965610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.965610 (E_RNA) where: Base-Base interactions energy: -189.346 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.000 local terms energy: -90.619100 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -256.595696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.595696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.595696 (E_RNA) where: Base-Base interactions energy: -168.152 where: short stacking energy: -69.010 Base-Backbone interact. energy: 1.125 local terms energy: -89.568781 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -263.771942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.771942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.771942 (E_RNA) where: Base-Base interactions energy: -178.032 where: short stacking energy: -76.523 Base-Backbone interact. energy: -0.147 local terms energy: -85.592775 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -24.086 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: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -122.441795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.441795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.441795 (E_RNA) where: Base-Base interactions energy: -63.456 where: short stacking energy: -27.466 Base-Backbone interact. energy: -0.351 local terms energy: -58.634238 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -95.623142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.623142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.623142 (E_RNA) where: Base-Base interactions energy: -44.784 where: short stacking energy: -29.156 Base-Backbone interact. energy: -0.406 local terms energy: -50.432866 where: bonds (distance) C4'-P energy: -10.358 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -99.009223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.009223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.009223 (E_RNA) where: Base-Base interactions energy: -35.006 where: short stacking energy: -32.099 Base-Backbone interact. energy: -1.084 local terms energy: -62.918870 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -301.667113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.667113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.667113 (E_RNA) where: Base-Base interactions energy: -207.947 where: short stacking energy: -85.169 Base-Backbone interact. energy: 0.256 local terms energy: -93.976215 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -307.458890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.458890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.458890 (E_RNA) where: Base-Base interactions energy: -214.598 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.009 local terms energy: -92.851530 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -26.984 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -290.962204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.962204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.962204 (E_RNA) where: Base-Base interactions energy: -196.375 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.076 local terms energy: -94.510763 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -295.331337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.331337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.331337 (E_RNA) where: Base-Base interactions energy: -207.416 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.101 local terms energy: -87.814329 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -24.568 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: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -286.866845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.866845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.866845 (E_RNA) where: Base-Base interactions energy: -195.004 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.186 local terms energy: -91.677438 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -273.087323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.087323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.087323 (E_RNA) where: Base-Base interactions energy: -183.084 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.044 local terms energy: -89.958705 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -233.880974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.880974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.880974 (E_RNA) where: Base-Base interactions energy: -156.304 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.747 local terms energy: -76.830440 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -127.989806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.989806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.989806 (E_RNA) where: Base-Base interactions energy: -66.127 where: short stacking energy: -39.243 Base-Backbone interact. energy: -0.138 local terms energy: -61.724745 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -111.319091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.319091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.319091 (E_RNA) where: Base-Base interactions energy: -61.501 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.276 local terms energy: -49.541897 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -85.302733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.302733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.302733 (E_RNA) where: Base-Base interactions energy: -35.804 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.066 local terms energy: -49.432960 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -7.608 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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -309.531984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.531984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.531984 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.106 local terms energy: -90.252701 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -27.382 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -303.920078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.920078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.920078 (E_RNA) where: Base-Base interactions energy: -207.089 where: short stacking energy: -81.015 Base-Backbone interact. energy: -0.031 local terms energy: -96.801032 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -27.196 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -298.300591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.300591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.300591 (E_RNA) where: Base-Base interactions energy: -209.747 where: short stacking energy: -89.718 Base-Backbone interact. energy: -0.044 local terms energy: -88.509874 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -287.677442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.677442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.677442 (E_RNA) where: Base-Base interactions energy: -200.457 where: short stacking energy: -89.038 Base-Backbone interact. energy: -0.117 local terms energy: -87.103214 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -11.226 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: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -295.442178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.442178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.442178 (E_RNA) where: Base-Base interactions energy: -198.988 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.013 local terms energy: -96.440919 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -26.672 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: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -282.543579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.543579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.543579 (E_RNA) where: Base-Base interactions energy: -191.614 where: short stacking energy: -75.406 Base-Backbone interact. energy: -0.156 local terms energy: -90.773759 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -27.624 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: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -110.449490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.449490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.449490 (E_RNA) where: Base-Base interactions energy: -48.647 where: short stacking energy: -25.475 Base-Backbone interact. energy: 1.354 local terms energy: -63.156334 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -208.232735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.232735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.232735 (E_RNA) where: Base-Base interactions energy: -134.364 where: short stacking energy: -53.938 Base-Backbone interact. energy: 0.302 local terms energy: -74.170345 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -103.288194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.288194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.288194 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -16.487 Base-Backbone interact. energy: -0.788 local terms energy: -62.241053 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: 3.138 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -79.137302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.137302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.137302 (E_RNA) where: Base-Base interactions energy: -21.958 where: short stacking energy: -21.958 Base-Backbone interact. energy: 1.007 local terms energy: -58.186079 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -312.453071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.453071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.453071 (E_RNA) where: Base-Base interactions energy: -218.762 where: short stacking energy: -92.356 Base-Backbone interact. energy: 0.117 local terms energy: -93.807959 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -25.174 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -306.684082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.684082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.684082 (E_RNA) where: Base-Base interactions energy: -207.775 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.005 local terms energy: -98.904406 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -294.165703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.165703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.165703 (E_RNA) where: Base-Base interactions energy: -194.026 where: short stacking energy: -82.650 Base-Backbone interact. energy: -0.005 local terms energy: -100.134924 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -291.559301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.559301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.559301 (E_RNA) where: Base-Base interactions energy: -202.747 where: short stacking energy: -85.880 Base-Backbone interact. energy: -0.086 local terms energy: -88.726319 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -26.045 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -293.483000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.483000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.483000 (E_RNA) where: Base-Base interactions energy: -205.856 where: short stacking energy: -83.929 Base-Backbone interact. energy: 0.414 local terms energy: -88.041457 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -274.090446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.090446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.090446 (E_RNA) where: Base-Base interactions energy: -191.162 where: short stacking energy: -73.455 Base-Backbone interact. energy: -0.002 local terms energy: -82.926959 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -19.540 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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -119.274342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.274342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.274342 (E_RNA) where: Base-Base interactions energy: -59.046 where: short stacking energy: -25.350 Base-Backbone interact. energy: -0.189 local terms energy: -60.038925 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -8.716 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -200.074376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.074376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.074376 (E_RNA) where: Base-Base interactions energy: -130.832 where: short stacking energy: -56.808 Base-Backbone interact. energy: -0.303 local terms energy: -68.939527 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -95.180138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.180138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.180138 (E_RNA) where: Base-Base interactions energy: -36.860 where: short stacking energy: -26.376 Base-Backbone interact. energy: -0.689 local terms energy: -57.630808 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -92.620860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.620860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.620860 (E_RNA) where: Base-Base interactions energy: -38.281 where: short stacking energy: -34.091 Base-Backbone interact. energy: -0.172 local terms energy: -54.168054 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -312.497389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.497389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.497389 (E_RNA) where: Base-Base interactions energy: -216.742 where: short stacking energy: -87.500 Base-Backbone interact. energy: -0.160 local terms energy: -95.595970 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -305.510343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.510343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.510343 (E_RNA) where: Base-Base interactions energy: -210.122 where: short stacking energy: -84.335 Base-Backbone interact. energy: -0.001 local terms energy: -95.387046 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -293.965590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.965590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.965590 (E_RNA) where: Base-Base interactions energy: -199.458 where: short stacking energy: -84.777 Base-Backbone interact. energy: -0.041 local terms energy: -94.467079 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -283.765064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.765064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.765064 (E_RNA) where: Base-Base interactions energy: -188.839 where: short stacking energy: -80.452 Base-Backbone interact. energy: -0.192 local terms energy: -94.734559 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.462 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -291.381587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.381587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.381587 (E_RNA) where: Base-Base interactions energy: -201.800 where: short stacking energy: -79.126 Base-Backbone interact. energy: -0.016 local terms energy: -89.565691 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -25.640 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: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -270.725695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.725695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.725695 (E_RNA) where: Base-Base interactions energy: -187.472 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.016 local terms energy: -83.238456 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -208.407514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.407514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.407514 (E_RNA) where: Base-Base interactions energy: -125.519 where: short stacking energy: -51.728 Base-Backbone interact. energy: -0.004 local terms energy: -82.884677 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -126.057555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.057555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.057555 (E_RNA) where: Base-Base interactions energy: -67.018 where: short stacking energy: -49.518 Base-Backbone interact. energy: -0.073 local terms energy: -58.966681 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -102.384404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.384404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.384404 (E_RNA) where: Base-Base interactions energy: -45.474 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.380 local terms energy: -56.530048 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -11.174 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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -86.903649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.903649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.903649 (E_RNA) where: Base-Base interactions energy: -34.313 where: short stacking energy: -31.014 Base-Backbone interact. energy: -1.226 local terms energy: -51.365119 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -301.591215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.591215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.591215 (E_RNA) where: Base-Base interactions energy: -215.258 where: short stacking energy: -80.573 Base-Backbone interact. energy: -0.739 local terms energy: -85.594704 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -308.486794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.486794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.486794 (E_RNA) where: Base-Base interactions energy: -202.300 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.004 local terms energy: -106.183517 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -292.321587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.321587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.321587 (E_RNA) where: Base-Base interactions energy: -204.970 where: short stacking energy: -83.074 Base-Backbone interact. energy: -0.004 local terms energy: -87.347709 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -272.924519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.924519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.924519 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.283 local terms energy: -83.110282 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -284.793311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.793311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.793311 (E_RNA) where: Base-Base interactions energy: -191.650 where: short stacking energy: -78.828 Base-Backbone interact. energy: -0.039 local terms energy: -93.104071 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -275.954330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.954330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.954330 (E_RNA) where: Base-Base interactions energy: -179.531 where: short stacking energy: -77.538 Base-Backbone interact. energy: -0.113 local terms energy: -96.310649 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -25.467 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: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -210.190803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.190803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.190803 (E_RNA) where: Base-Base interactions energy: -134.461 where: short stacking energy: -59.678 Base-Backbone interact. energy: -1.058 local terms energy: -74.672136 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -117.952503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.952503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.952503 (E_RNA) where: Base-Base interactions energy: -46.751 where: short stacking energy: -31.934 Base-Backbone interact. energy: -0.129 local terms energy: -71.073084 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -97.683029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.683029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.683029 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -33.955 Base-Backbone interact. energy: 0.706 local terms energy: -59.648900 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -3.471 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: 449 Temperature: 1.350000 Total energy: -100.090046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.090046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.090046 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -30.060 Base-Backbone interact. energy: -0.445 local terms energy: -53.152577 where: bonds (distance) C4'-P energy: -5.524 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -305.373527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.373527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.373527 (E_RNA) where: Base-Base interactions energy: -208.163 where: short stacking energy: -84.538 Base-Backbone interact. energy: -0.141 local terms energy: -97.069573 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -306.824852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.824852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.824852 (E_RNA) where: Base-Base interactions energy: -216.013 where: short stacking energy: -87.510 Base-Backbone interact. energy: -0.001 local terms energy: -90.811639 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -303.836961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.836961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.836961 (E_RNA) where: Base-Base interactions energy: -208.834 where: short stacking energy: -81.584 Base-Backbone interact. energy: -0.637 local terms energy: -94.366005 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -28.374 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: 450 Temperature: 1.050000 Total energy: -288.290568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.290568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.290568 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -80.402 Base-Backbone interact. energy: -0.035 local terms energy: -86.068375 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -23.039 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: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -279.482413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.482413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.482413 (E_RNA) where: Base-Base interactions energy: -190.484 where: short stacking energy: -79.877 Base-Backbone interact. energy: -0.005 local terms energy: -88.993400 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -270.982811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.982811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.982811 (E_RNA) where: Base-Base interactions energy: -186.278 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.081 local terms energy: -84.623251 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -195.315813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.315813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.315813 (E_RNA) where: Base-Base interactions energy: -125.484 where: short stacking energy: -56.407 Base-Backbone interact. energy: -0.040 local terms energy: -69.792530 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -12.464 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: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -111.263260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.263260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.263260 (E_RNA) where: Base-Base interactions energy: -58.273 where: short stacking energy: -33.652 Base-Backbone interact. energy: -0.601 local terms energy: -52.388667 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -91.419774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.419774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.419774 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.140 local terms energy: -52.859317 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -9.366 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -85.684861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.684861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.684861 (E_RNA) where: Base-Base interactions energy: -21.245 where: short stacking energy: -17.735 Base-Backbone interact. energy: -0.025 local terms energy: -64.415082 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -314.078686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.078686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.078686 (E_RNA) where: Base-Base interactions energy: -212.915 where: short stacking energy: -92.800 Base-Backbone interact. energy: -0.013 local terms energy: -101.150500 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -28.727 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -300.802155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.802155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.802155 (E_RNA) where: Base-Base interactions energy: -205.308 where: short stacking energy: -77.849 Base-Backbone interact. energy: 1.086 local terms energy: -96.579918 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -292.152940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.152940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.152940 (E_RNA) where: Base-Base interactions energy: -200.246 where: short stacking energy: -82.624 Base-Backbone interact. energy: -0.002 local terms energy: -91.904208 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -296.653429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.653429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.653429 (E_RNA) where: Base-Base interactions energy: -200.302 where: short stacking energy: -83.640 Base-Backbone interact. energy: -0.239 local terms energy: -96.111757 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -29.021 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: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -262.595902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.595902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.595902 (E_RNA) where: Base-Base interactions energy: -181.948 where: short stacking energy: -70.805 Base-Backbone interact. energy: 0.925 local terms energy: -81.572977 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -259.597775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.597775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.597775 (E_RNA) where: Base-Base interactions energy: -175.323 where: short stacking energy: -68.901 Base-Backbone interact. energy: -0.031 local terms energy: -84.243727 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -22.869 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -211.926177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926177 (E_RNA) where: Base-Base interactions energy: -143.571 where: short stacking energy: -56.750 Base-Backbone interact. energy: -0.979 local terms energy: -67.376185 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -117.726868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.726868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.726868 (E_RNA) where: Base-Base interactions energy: -63.448 where: short stacking energy: -41.268 Base-Backbone interact. energy: -0.231 local terms energy: -54.047086 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -97.485196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.485196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.485196 (E_RNA) where: Base-Base interactions energy: -34.305 where: short stacking energy: -28.932 Base-Backbone interact. energy: -0.068 local terms energy: -63.112006 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -88.246458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.246458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.246458 (E_RNA) where: Base-Base interactions energy: -32.213 where: short stacking energy: -24.509 Base-Backbone interact. energy: 1.821 local terms energy: -57.854260 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -312.481363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.481363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.481363 (E_RNA) where: Base-Base interactions energy: -211.758 where: short stacking energy: -82.573 Base-Backbone interact. energy: -0.079 local terms energy: -100.644443 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -298.744424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.744424 (E_RNA) where: Base-Base interactions energy: -202.883 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.103 local terms energy: -95.757906 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -27.250 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -304.629274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.629274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.629274 (E_RNA) where: Base-Base interactions energy: -208.840 where: short stacking energy: -84.059 Base-Backbone interact. energy: -0.896 local terms energy: -94.893295 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -291.564825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.564825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.564825 (E_RNA) where: Base-Base interactions energy: -200.780 where: short stacking energy: -83.184 Base-Backbone interact. energy: 0.027 local terms energy: -90.812524 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -281.064935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.064935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064935 (E_RNA) where: Base-Base interactions energy: -191.246 where: short stacking energy: -78.842 Base-Backbone interact. energy: -0.007 local terms energy: -89.811546 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -16.234 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: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -265.617514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.617514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.617514 (E_RNA) where: Base-Base interactions energy: -187.677 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.023 local terms energy: -77.917703 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -148.468682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.468682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.468682 (E_RNA) where: Base-Base interactions energy: -86.855 where: short stacking energy: -57.308 Base-Backbone interact. energy: -0.007 local terms energy: -61.606622 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -11.700 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -193.086951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.086951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.086951 (E_RNA) where: Base-Base interactions energy: -116.717 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.186 local terms energy: -76.183724 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -13.320 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -99.900059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.900059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.900059 (E_RNA) where: Base-Base interactions energy: -35.112 where: short stacking energy: -23.505 Base-Backbone interact. energy: -0.193 local terms energy: -64.594376 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -0.729 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -89.837876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.837876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.837876 (E_RNA) where: Base-Base interactions energy: -37.929 where: short stacking energy: -37.929 Base-Backbone interact. energy: -0.277 local terms energy: -51.631582 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -8.272 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -298.730480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.730480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.730480 (E_RNA) where: Base-Base interactions energy: -201.671 where: short stacking energy: -93.885 Base-Backbone interact. energy: -0.394 local terms energy: -96.666087 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -28.381 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -294.323121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.323121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.323121 (E_RNA) where: Base-Base interactions energy: -199.581 where: short stacking energy: -82.367 Base-Backbone interact. energy: -0.008 local terms energy: -94.733463 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -26.427 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -289.408625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.408625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.408625 (E_RNA) where: Base-Base interactions energy: -200.764 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.013 local terms energy: -88.631030 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -22.842 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: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -285.444744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.444744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.444744 (E_RNA) where: Base-Base interactions energy: -204.068 where: short stacking energy: -80.653 Base-Backbone interact. energy: -0.109 local terms energy: -81.267736 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -24.990 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: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -296.964927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.964927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.964927 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.200 local terms energy: -90.138618 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -268.748191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.748191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.748191 (E_RNA) where: Base-Base interactions energy: -188.989 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.009 local terms energy: -79.749914 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -18.970 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -109.382236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.382236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.382236 (E_RNA) where: Base-Base interactions energy: -40.145 where: short stacking energy: -33.437 Base-Backbone interact. energy: -0.132 local terms energy: -69.105114 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -174.325328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.325328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.325328 (E_RNA) where: Base-Base interactions energy: -108.427 where: short stacking energy: -48.811 Base-Backbone interact. energy: -0.144 local terms energy: -65.754133 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -94.373194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.373194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.373194 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -40.526 Base-Backbone interact. energy: -0.041 local terms energy: -52.023096 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -88.652394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652394 (E_RNA) where: Base-Base interactions energy: -25.665 where: short stacking energy: -22.789 Base-Backbone interact. energy: -0.467 local terms energy: -62.520958 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -307.580507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.580507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.580507 (E_RNA) where: Base-Base interactions energy: -212.095 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.074 local terms energy: -95.412261 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -26.486 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -303.118767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.118767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.118767 (E_RNA) where: Base-Base interactions energy: -208.546 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.726 local terms energy: -93.847025 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -292.886499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.886499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.886499 (E_RNA) where: Base-Base interactions energy: -198.147 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.114 local terms energy: -94.625474 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -287.065294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.065294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.065294 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -80.195 Base-Backbone interact. energy: 0.202 local terms energy: -81.257492 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -9.964 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -285.258944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.258944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.258944 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.089 local terms energy: -94.553300 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -266.662133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.662133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.662133 (E_RNA) where: Base-Base interactions energy: -185.925 where: short stacking energy: -70.461 Base-Backbone interact. energy: 0.358 local terms energy: -81.094294 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -175.111070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.111070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.111070 (E_RNA) where: Base-Base interactions energy: -102.675 where: short stacking energy: -57.087 Base-Backbone interact. energy: -0.102 local terms energy: -72.333424 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -93.072776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.072776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.072776 (E_RNA) where: Base-Base interactions energy: -35.002 where: short stacking energy: -35.002 Base-Backbone interact. energy: 0.111 local terms energy: -58.181121 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -10.058 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -7.824 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: 454 Temperature: 1.300000 Total energy: -94.960127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.960127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.960127 (E_RNA) where: Base-Base interactions energy: -40.945 where: short stacking energy: -33.065 Base-Backbone interact. energy: -0.006 local terms energy: -54.008884 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -92.111011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.111011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.111011 (E_RNA) where: Base-Base interactions energy: -30.974 where: short stacking energy: -20.294 Base-Backbone interact. energy: -0.318 local terms energy: -60.819162 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -7.698 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -304.815531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.815531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.815531 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -81.268 Base-Backbone interact. energy: -0.489 local terms energy: -94.070861 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -304.893574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.893574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.893574 (E_RNA) where: Base-Base interactions energy: -209.132 where: short stacking energy: -84.918 Base-Backbone interact. energy: -0.008 local terms energy: -95.753934 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -27.607 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: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -301.183823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.183823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.183823 (E_RNA) where: Base-Base interactions energy: -206.902 where: short stacking energy: -81.088 Base-Backbone interact. energy: -0.003 local terms energy: -94.278580 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -286.144393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.144393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.144393 (E_RNA) where: Base-Base interactions energy: -195.314 where: short stacking energy: -81.784 Base-Backbone interact. energy: 0.238 local terms energy: -91.068386 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -270.476866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.476866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.476866 (E_RNA) where: Base-Base interactions energy: -186.096 where: short stacking energy: -80.954 Base-Backbone interact. energy: -0.004 local terms energy: -84.376985 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -273.803177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.803177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.803177 (E_RNA) where: Base-Base interactions energy: -187.006 where: short stacking energy: -75.625 Base-Backbone interact. energy: -0.550 local terms energy: -86.247748 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -18.999 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -179.630150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.630150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.630150 (E_RNA) where: Base-Base interactions energy: -105.979 where: short stacking energy: -57.231 Base-Backbone interact. energy: -0.678 local terms energy: -72.973147 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -142.093446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.093446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.093446 (E_RNA) where: Base-Base interactions energy: -89.751 where: short stacking energy: -52.088 Base-Backbone interact. energy: -0.020 local terms energy: -52.322599 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -7.052 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -104.704375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.704375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.704375 (E_RNA) where: Base-Base interactions energy: -51.810 where: short stacking energy: -33.941 Base-Backbone interact. energy: -0.133 local terms energy: -52.761777 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -90.511801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.511801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.511801 (E_RNA) where: Base-Base interactions energy: -30.770 where: short stacking energy: -25.821 Base-Backbone interact. energy: -0.182 local terms energy: -59.560728 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -11.238 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -304.179377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.179377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.179377 (E_RNA) where: Base-Base interactions energy: -206.779 where: short stacking energy: -88.160 Base-Backbone interact. energy: 0.296 local terms energy: -97.696655 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -311.041618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.041618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.041618 (E_RNA) where: Base-Base interactions energy: -210.022 where: short stacking energy: -83.105 Base-Backbone interact. energy: -0.001 local terms energy: -101.018869 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -293.662921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.662921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.662921 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.007 local terms energy: -90.717895 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -21.888 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -289.172824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.172824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.172824 (E_RNA) where: Base-Base interactions energy: -199.825 where: short stacking energy: -84.035 Base-Backbone interact. energy: 0.731 local terms energy: -90.079032 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -264.747473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.747473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.747473 (E_RNA) where: Base-Base interactions energy: -194.587 where: short stacking energy: -68.220 Base-Backbone interact. energy: -0.072 local terms energy: -70.088601 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -263.322036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.322036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.322036 (E_RNA) where: Base-Base interactions energy: -177.484 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.501 local terms energy: -85.336545 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -154.977240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.977240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.977240 (E_RNA) where: Base-Base interactions energy: -79.300 where: short stacking energy: -47.919 Base-Backbone interact. energy: 0.001 local terms energy: -75.678339 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -123.641586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.641586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.641586 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -37.868 Base-Backbone interact. energy: 0.286 local terms energy: -52.790358 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -102.943852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.943852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.943852 (E_RNA) where: Base-Base interactions energy: -38.903 where: short stacking energy: -28.875 Base-Backbone interact. energy: -0.084 local terms energy: -63.956785 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -124.914499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.914499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.914499 (E_RNA) where: Base-Base interactions energy: -71.316 where: short stacking energy: -42.875 Base-Backbone interact. energy: 4.003 local terms energy: -57.601830 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: 2.328 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: 457 Temperature: 0.900000 Total energy: -307.393542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.393542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.393542 (E_RNA) where: Base-Base interactions energy: -213.744 where: short stacking energy: -93.947 Base-Backbone interact. energy: -0.431 local terms energy: -93.219134 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -29.533 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -301.322055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.322055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.322055 (E_RNA) where: Base-Base interactions energy: -208.555 where: short stacking energy: -84.310 Base-Backbone interact. energy: -0.004 local terms energy: -92.763327 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -295.436340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.436340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.436340 (E_RNA) where: Base-Base interactions energy: -201.617 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.005 local terms energy: -93.814919 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -294.756004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.756004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.756004 (E_RNA) where: Base-Base interactions energy: -206.911 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.118 local terms energy: -87.726368 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -27.363 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: 457 Temperature: 1.100000 Total energy: -275.582229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.582229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.582229 (E_RNA) where: Base-Base interactions energy: -189.295 where: short stacking energy: -77.140 Base-Backbone interact. energy: -0.994 local terms energy: -85.293500 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -275.009636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.009636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.009636 (E_RNA) where: Base-Base interactions energy: -186.562 where: short stacking energy: -73.996 Base-Backbone interact. energy: 1.475 local terms energy: -89.922263 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -136.364413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.364413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.364413 (E_RNA) where: Base-Base interactions energy: -66.572 where: short stacking energy: -37.823 Base-Backbone interact. energy: 0.306 local terms energy: -70.097955 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -102.143786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.143786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.143786 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -41.461 Base-Backbone interact. energy: -0.209 local terms energy: -59.078803 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -1.642 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -96.084573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.084573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.084573 (E_RNA) where: Base-Base interactions energy: -36.965 where: short stacking energy: -23.798 Base-Backbone interact. energy: -0.247 local terms energy: -58.871857 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -107.431833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.431833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.431833 (E_RNA) where: Base-Base interactions energy: -52.894 where: short stacking energy: -29.610 Base-Backbone interact. energy: 0.182 local terms energy: -54.719599 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -308.729409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.729409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.729409 (E_RNA) where: Base-Base interactions energy: -213.271 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.025 local terms energy: -95.433150 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -305.982985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.982985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.982985 (E_RNA) where: Base-Base interactions energy: -215.399 where: short stacking energy: -86.224 Base-Backbone interact. energy: -0.224 local terms energy: -90.359181 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -27.752 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -299.082376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.082376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.082376 (E_RNA) where: Base-Base interactions energy: -201.128 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.103 local terms energy: -97.852146 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -298.094964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.094964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.094964 (E_RNA) where: Base-Base interactions energy: -195.308 where: short stacking energy: -76.192 Base-Backbone interact. energy: -0.005 local terms energy: -102.782362 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -297.273111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.273111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.273111 (E_RNA) where: Base-Base interactions energy: -202.696 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.005 local terms energy: -94.571858 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -278.901843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.901843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.901843 (E_RNA) where: Base-Base interactions energy: -191.786 where: short stacking energy: -82.236 Base-Backbone interact. energy: -0.151 local terms energy: -86.964762 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -127.363329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.363329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.363329 (E_RNA) where: Base-Base interactions energy: -66.093 where: short stacking energy: -38.280 Base-Backbone interact. energy: 0.082 local terms energy: -61.353109 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -7.803 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -102.295985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.295985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.295985 (E_RNA) where: Base-Base interactions energy: -31.562 where: short stacking energy: -31.562 Base-Backbone interact. energy: -0.101 local terms energy: -70.633454 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -90.372484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.372484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.372484 (E_RNA) where: Base-Base interactions energy: -31.682 where: short stacking energy: -23.531 Base-Backbone interact. energy: -0.189 local terms energy: -58.501023 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -84.726424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.726424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.726424 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -35.467 Base-Backbone interact. energy: 1.865 local terms energy: -48.912531 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -9.745 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -304.763248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.763248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.763248 (E_RNA) where: Base-Base interactions energy: -209.715 where: short stacking energy: -87.886 Base-Backbone interact. energy: 0.438 local terms energy: -95.485450 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -26.214 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: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -299.341259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.341259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.341259 (E_RNA) where: Base-Base interactions energy: -207.312 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.014 local terms energy: -92.015529 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -290.122463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.122463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.122463 (E_RNA) where: Base-Base interactions energy: -198.797 where: short stacking energy: -76.170 Base-Backbone interact. energy: -0.054 local terms energy: -91.271508 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -25.412 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: 459 Temperature: 1.050000 Total energy: -291.292407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.292407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.292407 (E_RNA) where: Base-Base interactions energy: -203.046 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.001 local terms energy: -88.245951 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -25.778 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -284.808235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.808235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.808235 (E_RNA) where: Base-Base interactions energy: -191.174 where: short stacking energy: -72.228 Base-Backbone interact. energy: -0.114 local terms energy: -93.519804 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -281.165932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.165932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.165932 (E_RNA) where: Base-Base interactions energy: -189.096 where: short stacking energy: -79.815 Base-Backbone interact. energy: -0.045 local terms energy: -92.025243 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -132.168818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.168818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.168818 (E_RNA) where: Base-Base interactions energy: -72.042 where: short stacking energy: -39.985 Base-Backbone interact. energy: -0.553 local terms energy: -59.573325 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -116.880338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.880338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.880338 (E_RNA) where: Base-Base interactions energy: -59.066 where: short stacking energy: -32.705 Base-Backbone interact. energy: 0.147 local terms energy: -57.961586 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -99.023289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.023289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.023289 (E_RNA) where: Base-Base interactions energy: -36.686 where: short stacking energy: -34.585 Base-Backbone interact. energy: -0.457 local terms energy: -61.879944 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -93.391238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.391238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.391238 (E_RNA) where: Base-Base interactions energy: -32.967 where: short stacking energy: -31.535 Base-Backbone interact. energy: 0.342 local terms energy: -60.765797 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -304.903599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.903599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.903599 (E_RNA) where: Base-Base interactions energy: -213.272 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.578 local terms energy: -91.053547 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -28.574 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -300.019192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.019192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.019192 (E_RNA) where: Base-Base interactions energy: -206.144 where: short stacking energy: -84.491 Base-Backbone interact. energy: -0.006 local terms energy: -93.869288 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -307.321183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.321183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.321183 (E_RNA) where: Base-Base interactions energy: -210.543 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.031 local terms energy: -96.747467 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -293.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.048727 (E_RNA) where: Base-Base interactions energy: -199.231 where: short stacking energy: -88.234 Base-Backbone interact. energy: -0.041 local terms energy: -93.776418 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -280.217637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.217637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.217637 (E_RNA) where: Base-Base interactions energy: -186.949 where: short stacking energy: -71.563 Base-Backbone interact. energy: -0.002 local terms energy: -93.267411 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -24.809 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -283.527528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.527528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.527528 (E_RNA) where: Base-Base interactions energy: -200.804 where: short stacking energy: -79.840 Base-Backbone interact. energy: -0.069 local terms energy: -82.655328 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -20.432 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: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -117.218858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.218858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.218858 (E_RNA) where: Base-Base interactions energy: -57.218 where: short stacking energy: -49.935 Base-Backbone interact. energy: -0.155 local terms energy: -59.846188 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -3.377 tors. eta vs tors. theta energy: -10.310 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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -92.894420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.894420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.894420 (E_RNA) where: Base-Base interactions energy: -34.665 where: short stacking energy: -25.353 Base-Backbone interact. energy: 0.352 local terms energy: -58.581084 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -3.184 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -99.752712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.752712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.752712 (E_RNA) where: Base-Base interactions energy: -37.226 where: short stacking energy: -35.828 Base-Backbone interact. energy: -0.993 local terms energy: -61.533586 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -98.573793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.573793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.573793 (E_RNA) where: Base-Base interactions energy: -43.260 where: short stacking energy: -41.287 Base-Backbone interact. energy: -0.106 local terms energy: -55.207885 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -1.326 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: 461 Temperature: 0.900000 Total energy: -304.844099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.844099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.844099 (E_RNA) where: Base-Base interactions energy: -211.922 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.245 local terms energy: -92.677147 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -303.039865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.039865 (E_RNA) where: Base-Base interactions energy: -212.410 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.002 local terms energy: -90.628028 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -295.544137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.544137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.544137 (E_RNA) where: Base-Base interactions energy: -198.838 where: short stacking energy: -83.622 Base-Backbone interact. energy: -1.342 local terms energy: -95.364071 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -286.503741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.503741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.503741 (E_RNA) where: Base-Base interactions energy: -193.381 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.008 local terms energy: -93.114901 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -289.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.763632 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -81.289 Base-Backbone interact. energy: -0.003 local terms energy: -89.861550 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -25.210 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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -289.922126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.922126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.922126 (E_RNA) where: Base-Base interactions energy: -199.141 where: short stacking energy: -87.321 Base-Backbone interact. energy: -0.120 local terms energy: -90.660654 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -134.024640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.024640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.024640 (E_RNA) where: Base-Base interactions energy: -76.218 where: short stacking energy: -47.115 Base-Backbone interact. energy: 2.790 local terms energy: -60.597008 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -108.925891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.925891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925891 (E_RNA) where: Base-Base interactions energy: -58.025 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.504 local terms energy: -50.396837 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -121.003240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.003240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.003240 (E_RNA) where: Base-Base interactions energy: -47.878 where: short stacking energy: -40.445 Base-Backbone interact. energy: -0.038 local terms energy: -73.087581 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -94.005231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.005231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.005231 (E_RNA) where: Base-Base interactions energy: -33.164 where: short stacking energy: -31.026 Base-Backbone interact. energy: -0.313 local terms energy: -60.527493 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -297.740774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.740774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.740774 (E_RNA) where: Base-Base interactions energy: -203.753 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.001 local terms energy: -93.986414 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -313.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.179299 (E_RNA) where: Base-Base interactions energy: -212.472 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.239 local terms energy: -100.468455 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -294.536084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.536084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.536084 (E_RNA) where: Base-Base interactions energy: -202.074 where: short stacking energy: -79.125 Base-Backbone interact. energy: -0.031 local terms energy: -92.431909 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -285.710421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.710421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.710421 (E_RNA) where: Base-Base interactions energy: -193.565 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.240 local terms energy: -91.905067 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -287.050760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.050760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.050760 (E_RNA) where: Base-Base interactions energy: -197.348 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.037 local terms energy: -89.665338 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -278.272022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.272022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.272022 (E_RNA) where: Base-Base interactions energy: -196.231 where: short stacking energy: -77.226 Base-Backbone interact. energy: 0.111 local terms energy: -82.151344 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -113.687615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.687615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.687615 (E_RNA) where: Base-Base interactions energy: -40.555 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.082 local terms energy: -73.050222 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -13.939 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -101.649584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.649584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.649584 (E_RNA) where: Base-Base interactions energy: -44.602 where: short stacking energy: -24.102 Base-Backbone interact. energy: -0.403 local terms energy: -56.645104 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -99.811911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.811911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.811911 (E_RNA) where: Base-Base interactions energy: -41.211 where: short stacking energy: -36.750 Base-Backbone interact. energy: -0.074 local terms energy: -58.526320 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -89.547486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.547486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.547486 (E_RNA) where: Base-Base interactions energy: -45.781 where: short stacking energy: -27.130 Base-Backbone interact. energy: -0.554 local terms energy: -43.212673 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -9.156 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: 6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -307.283572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.283572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.283572 (E_RNA) where: Base-Base interactions energy: -211.697 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.363 local terms energy: -95.224190 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -299.569542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.569542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.569542 (E_RNA) where: Base-Base interactions energy: -202.508 where: short stacking energy: -83.515 Base-Backbone interact. energy: -0.002 local terms energy: -97.059641 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -297.435797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.435797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.435797 (E_RNA) where: Base-Base interactions energy: -203.511 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.010 local terms energy: -93.915118 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -300.078396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.078396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.078396 (E_RNA) where: Base-Base interactions energy: -213.137 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.310 local terms energy: -86.631663 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -286.258140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.258140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.258140 (E_RNA) where: Base-Base interactions energy: -199.412 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.103 local terms energy: -86.743111 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -276.236108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.236108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.236108 (E_RNA) where: Base-Base interactions energy: -192.923 where: short stacking energy: -75.329 Base-Backbone interact. energy: -0.046 local terms energy: -83.266742 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -21.716 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: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -131.847714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.847714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.847714 (E_RNA) where: Base-Base interactions energy: -68.580 where: short stacking energy: -39.854 Base-Backbone interact. energy: -0.170 local terms energy: -63.097880 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -128.644533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.644533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.644533 (E_RNA) where: Base-Base interactions energy: -62.395 where: short stacking energy: -37.004 Base-Backbone interact. energy: -0.542 local terms energy: -65.707224 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -91.962646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.962646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.962646 (E_RNA) where: Base-Base interactions energy: -28.934 where: short stacking energy: -27.690 Base-Backbone interact. energy: -1.039 local terms energy: -61.989580 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -88.913806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.913806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.913806 (E_RNA) where: Base-Base interactions energy: -29.699 where: short stacking energy: -20.492 Base-Backbone interact. energy: -0.877 local terms energy: -58.337761 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -309.265628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.265628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.265628 (E_RNA) where: Base-Base interactions energy: -213.191 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.128 local terms energy: -95.946521 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -298.704846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.704846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.704846 (E_RNA) where: Base-Base interactions energy: -206.907 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.100 local terms energy: -91.696944 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -298.523968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.523968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.523968 (E_RNA) where: Base-Base interactions energy: -210.856 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.475 local terms energy: -87.192582 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -292.564557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.564557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.564557 (E_RNA) where: Base-Base interactions energy: -203.160 where: short stacking energy: -89.273 Base-Backbone interact. energy: 0.182 local terms energy: -89.586603 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -9.191 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -292.082038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.082038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.082038 (E_RNA) where: Base-Base interactions energy: -206.467 where: short stacking energy: -83.649 Base-Backbone interact. energy: -0.014 local terms energy: -85.601147 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -284.328466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.328466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.328466 (E_RNA) where: Base-Base interactions energy: -201.781 where: short stacking energy: -75.542 Base-Backbone interact. energy: -0.129 local terms energy: -82.418070 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -110.355853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.355853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.355853 (E_RNA) where: Base-Base interactions energy: -43.406 where: short stacking energy: -42.504 Base-Backbone interact. energy: -0.096 local terms energy: -66.853343 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -8.856 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -134.632626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.632626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.632626 (E_RNA) where: Base-Base interactions energy: -77.926 where: short stacking energy: -35.973 Base-Backbone interact. energy: 1.353 local terms energy: -58.059742 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -87.851818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.851818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.851818 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -25.565 Base-Backbone interact. energy: 1.512 local terms energy: -60.230688 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -96.014298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.014298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.014298 (E_RNA) where: Base-Base interactions energy: -52.628 where: short stacking energy: -37.767 Base-Backbone interact. energy: 0.617 local terms energy: -44.003009 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -5.998 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: 1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -312.615015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.615015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.615015 (E_RNA) where: Base-Base interactions energy: -220.264 where: short stacking energy: -90.599 Base-Backbone interact. energy: -0.480 local terms energy: -91.870533 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -307.798870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.798870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798870 (E_RNA) where: Base-Base interactions energy: -213.916 where: short stacking energy: -89.857 Base-Backbone interact. energy: -0.001 local terms energy: -93.882064 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -294.287355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.287355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.287355 (E_RNA) where: Base-Base interactions energy: -204.684 where: short stacking energy: -79.360 Base-Backbone interact. energy: 0.113 local terms energy: -89.715649 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -24.747 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -293.656761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.656761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.656761 (E_RNA) where: Base-Base interactions energy: -198.272 where: short stacking energy: -78.155 Base-Backbone interact. energy: -0.011 local terms energy: -95.374063 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -288.136494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.136494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.136494 (E_RNA) where: Base-Base interactions energy: -198.625 where: short stacking energy: -75.054 Base-Backbone interact. energy: 0.349 local terms energy: -89.861129 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -279.073654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.073654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.073654 (E_RNA) where: Base-Base interactions energy: -199.862 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.109 local terms energy: -79.103136 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -107.923778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.923778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.923778 (E_RNA) where: Base-Base interactions energy: -54.011 where: short stacking energy: -25.844 Base-Backbone interact. energy: 0.147 local terms energy: -54.060060 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -94.101907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.101907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.101907 (E_RNA) where: Base-Base interactions energy: -37.109 where: short stacking energy: -25.960 Base-Backbone interact. energy: -0.132 local terms energy: -56.861726 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -110.442220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.442220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.442220 (E_RNA) where: Base-Base interactions energy: -51.787 where: short stacking energy: -21.593 Base-Backbone interact. energy: -0.204 local terms energy: -58.451714 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -8.934 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -95.595715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.595715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.595715 (E_RNA) where: Base-Base interactions energy: -39.697 where: short stacking energy: -21.993 Base-Backbone interact. energy: -0.252 local terms energy: -55.647080 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -307.693740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.693740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.693740 (E_RNA) where: Base-Base interactions energy: -211.814 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.053 local terms energy: -95.826311 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -299.634233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.634233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.634233 (E_RNA) where: Base-Base interactions energy: -206.986 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.012 local terms energy: -92.636283 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -296.416604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.416604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.416604 (E_RNA) where: Base-Base interactions energy: -199.259 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.003 local terms energy: -97.154562 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -14.616 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -282.666876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.666876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.666876 (E_RNA) where: Base-Base interactions energy: -190.938 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.002 local terms energy: -91.727122 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -278.997744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.997744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.997744 (E_RNA) where: Base-Base interactions energy: -195.299 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.024 local terms energy: -83.675056 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -9.165 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -273.828398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.828398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.828398 (E_RNA) where: Base-Base interactions energy: -185.293 where: short stacking energy: -78.621 Base-Backbone interact. energy: 0.503 local terms energy: -89.038481 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -128.454271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.454271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.454271 (E_RNA) where: Base-Base interactions energy: -67.879 where: short stacking energy: -47.606 Base-Backbone interact. energy: -0.374 local terms energy: -60.201135 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -96.245994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.245994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.245994 (E_RNA) where: Base-Base interactions energy: -39.264 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.231 local terms energy: -56.750432 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -111.447995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.447995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.447995 (E_RNA) where: Base-Base interactions energy: -69.643 where: short stacking energy: -33.532 Base-Backbone interact. energy: 0.114 local terms energy: -41.919334 where: bonds (distance) C4'-P energy: -8.896 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -5.048 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -0.416 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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -103.222364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.222364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.222364 (E_RNA) where: Base-Base interactions energy: -40.907 where: short stacking energy: -34.176 Base-Backbone interact. energy: -0.272 local terms energy: -62.043346 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -5.875 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -309.466489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.466489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.466489 (E_RNA) where: Base-Base interactions energy: -214.957 where: short stacking energy: -84.525 Base-Backbone interact. energy: -0.065 local terms energy: -94.445304 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -301.917133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.917133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.917133 (E_RNA) where: Base-Base interactions energy: -210.739 where: short stacking energy: -80.506 Base-Backbone interact. energy: -0.003 local terms energy: -91.175163 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -294.338826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.338826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.338826 (E_RNA) where: Base-Base interactions energy: -199.404 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.001 local terms energy: -94.934554 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -284.736178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.736178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.736178 (E_RNA) where: Base-Base interactions energy: -202.525 where: short stacking energy: -80.668 Base-Backbone interact. energy: -0.008 local terms energy: -82.202695 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -262.115747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.115747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.115747 (E_RNA) where: Base-Base interactions energy: -188.403 where: short stacking energy: -83.978 Base-Backbone interact. energy: -0.931 local terms energy: -72.781736 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -10.618 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -270.700010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.700010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.700010 (E_RNA) where: Base-Base interactions energy: -179.251 where: short stacking energy: -75.209 Base-Backbone interact. energy: -0.030 local terms energy: -91.418758 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -171.368768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.368768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.368768 (E_RNA) where: Base-Base interactions energy: -102.406 where: short stacking energy: -56.887 Base-Backbone interact. energy: -0.080 local terms energy: -68.882420 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -108.045000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.045000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.045000 (E_RNA) where: Base-Base interactions energy: -52.396 where: short stacking energy: -24.985 Base-Backbone interact. energy: -0.167 local terms energy: -55.481901 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -94.196200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.196200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.196200 (E_RNA) where: Base-Base interactions energy: -36.200 where: short stacking energy: -31.141 Base-Backbone interact. energy: -0.031 local terms energy: -57.964535 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -93.862537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.862537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.862537 (E_RNA) where: Base-Base interactions energy: -37.222 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.365 local terms energy: -56.275264 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -302.431048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.431048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.431048 (E_RNA) where: Base-Base interactions energy: -205.416 where: short stacking energy: -81.535 Base-Backbone interact. energy: 0.884 local terms energy: -97.899331 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -296.188383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.188383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.188383 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.002 local terms energy: -86.679243 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -296.139851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.139851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.139851 (E_RNA) where: Base-Base interactions energy: -209.268 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.014 local terms energy: -86.856994 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -289.335839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.335839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.335839 (E_RNA) where: Base-Base interactions energy: -200.608 where: short stacking energy: -82.382 Base-Backbone interact. energy: -0.249 local terms energy: -88.479272 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -25.050 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: 468 Temperature: 1.100000 Total energy: -279.941311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.941311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.941311 (E_RNA) where: Base-Base interactions energy: -194.885 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.067 local terms energy: -84.990053 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -22.570 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -273.462732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.462732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.462732 (E_RNA) where: Base-Base interactions energy: -183.725 where: short stacking energy: -71.917 Base-Backbone interact. energy: -0.152 local terms energy: -89.586179 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -162.702616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.702616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.702616 (E_RNA) where: Base-Base interactions energy: -100.363 where: short stacking energy: -53.184 Base-Backbone interact. energy: -0.180 local terms energy: -62.160501 where: bonds (distance) C4'-P energy: -9.923 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -13.535 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: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -95.609057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.609057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.609057 (E_RNA) where: Base-Base interactions energy: -38.535 where: short stacking energy: -35.992 Base-Backbone interact. energy: -0.626 local terms energy: -56.448115 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -100.308108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.308108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.308108 (E_RNA) where: Base-Base interactions energy: -45.237 where: short stacking energy: -45.237 Base-Backbone interact. energy: -0.477 local terms energy: -54.593876 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -90.147172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.147172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.147172 (E_RNA) where: Base-Base interactions energy: -35.008 where: short stacking energy: -22.421 Base-Backbone interact. energy: -0.292 local terms energy: -54.847886 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: 1.051 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: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -302.551425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.551425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.551425 (E_RNA) where: Base-Base interactions energy: -203.041 where: short stacking energy: -81.733 Base-Backbone interact. energy: 0.356 local terms energy: -99.866618 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -304.245312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.245312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.245312 (E_RNA) where: Base-Base interactions energy: -203.780 where: short stacking energy: -87.749 Base-Backbone interact. energy: -0.030 local terms energy: -100.436085 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -295.970509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.970509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.970509 (E_RNA) where: Base-Base interactions energy: -212.406 where: short stacking energy: -95.897 Base-Backbone interact. energy: 2.689 local terms energy: -86.253506 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -281.364738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.364738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.364738 (E_RNA) where: Base-Base interactions energy: -190.990 where: short stacking energy: -81.909 Base-Backbone interact. energy: -0.541 local terms energy: -89.833617 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -280.308177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.308177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.308177 (E_RNA) where: Base-Base interactions energy: -191.810 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.089 local terms energy: -88.409388 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -274.650983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.650983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.650983 (E_RNA) where: Base-Base interactions energy: -187.798 where: short stacking energy: -82.178 Base-Backbone interact. energy: 2.541 local terms energy: -89.394133 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -25.937 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -170.170676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.170676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.170676 (E_RNA) where: Base-Base interactions energy: -96.958 where: short stacking energy: -49.431 Base-Backbone interact. energy: -0.178 local terms energy: -73.034897 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -93.164472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.164472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.164472 (E_RNA) where: Base-Base interactions energy: -36.741 where: short stacking energy: -33.735 Base-Backbone interact. energy: -0.570 local terms energy: -55.853461 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -8.350 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -92.191659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.191659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.191659 (E_RNA) where: Base-Base interactions energy: -30.658 where: short stacking energy: -22.777 Base-Backbone interact. energy: -0.142 local terms energy: -61.391517 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -81.280780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.280780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.280780 (E_RNA) where: Base-Base interactions energy: -25.671 where: short stacking energy: -18.925 Base-Backbone interact. energy: -0.497 local terms energy: -55.112732 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -9.614 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: 1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -309.430336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.430336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.430336 (E_RNA) where: Base-Base interactions energy: -209.057 where: short stacking energy: -84.669 Base-Backbone interact. energy: -0.081 local terms energy: -100.292459 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -300.774900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.774900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.774900 (E_RNA) where: Base-Base interactions energy: -207.674 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.087 local terms energy: -93.013270 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -26.928 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: 470 Temperature: 1.000000 Total energy: -296.101854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.101854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.101854 (E_RNA) where: Base-Base interactions energy: -208.794 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.005 local terms energy: -87.303014 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -25.770 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: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -295.404725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.404725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.404725 (E_RNA) where: Base-Base interactions energy: -202.818 where: short stacking energy: -78.080 Base-Backbone interact. energy: -1.182 local terms energy: -91.404339 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -24.064 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: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -291.889086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.889086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.889086 (E_RNA) where: Base-Base interactions energy: -204.277 where: short stacking energy: -85.946 Base-Backbone interact. energy: -0.001 local terms energy: -87.611046 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -25.057 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -289.082641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.082641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.082641 (E_RNA) where: Base-Base interactions energy: -203.063 where: short stacking energy: -79.719 Base-Backbone interact. energy: -0.010 local terms energy: -86.009398 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -181.718582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.718582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.718582 (E_RNA) where: Base-Base interactions energy: -118.063 where: short stacking energy: -52.400 Base-Backbone interact. energy: 1.008 local terms energy: -64.664383 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -9.034 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: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -112.226723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.226723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.226723 (E_RNA) where: Base-Base interactions energy: -52.100 where: short stacking energy: -29.089 Base-Backbone interact. energy: -0.599 local terms energy: -59.527692 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -114.497618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.497618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.497618 (E_RNA) where: Base-Base interactions energy: -51.460 where: short stacking energy: -34.608 Base-Backbone interact. energy: 0.263 local terms energy: -63.300626 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -108.274965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.274965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.274965 (E_RNA) where: Base-Base interactions energy: -50.455 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.457 local terms energy: -57.362404 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -306.624117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.624117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.624117 (E_RNA) where: Base-Base interactions energy: -219.616 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.043 local terms energy: -86.965685 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -27.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -305.470466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.470466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.470466 (E_RNA) where: Base-Base interactions energy: -200.545 where: short stacking energy: -82.635 Base-Backbone interact. energy: -0.001 local terms energy: -104.924479 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -297.455076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.455076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.455076 (E_RNA) where: Base-Base interactions energy: -211.520 where: short stacking energy: -86.965 Base-Backbone interact. energy: -0.006 local terms energy: -85.928861 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -283.181373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.181373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.181373 (E_RNA) where: Base-Base interactions energy: -197.776 where: short stacking energy: -78.726 Base-Backbone interact. energy: -0.112 local terms energy: -85.292705 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -20.807 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -283.022700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.022700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.022700 (E_RNA) where: Base-Base interactions energy: -193.839 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.254 local terms energy: -88.930141 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -280.514265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.514265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.514265 (E_RNA) where: Base-Base interactions energy: -189.241 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.090 local terms energy: -91.183382 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -172.456028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.456028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.456028 (E_RNA) where: Base-Base interactions energy: -100.633 where: short stacking energy: -55.480 Base-Backbone interact. energy: -0.393 local terms energy: -71.430288 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -1.387 tors. eta vs tors. theta energy: -17.616 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -105.748755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.748755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.748755 (E_RNA) where: Base-Base interactions energy: -33.645 where: short stacking energy: -22.641 Base-Backbone interact. energy: -0.218 local terms energy: -71.885974 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -97.906277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.906277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.906277 (E_RNA) where: Base-Base interactions energy: -55.369 where: short stacking energy: -33.449 Base-Backbone interact. energy: -0.333 local terms energy: -42.204719 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -93.607993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.607993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.607993 (E_RNA) where: Base-Base interactions energy: -33.279 where: short stacking energy: -29.860 Base-Backbone interact. energy: -0.136 local terms energy: -60.192752 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -301.929574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.929574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.929574 (E_RNA) where: Base-Base interactions energy: -204.991 where: short stacking energy: -82.320 Base-Backbone interact. energy: 0.031 local terms energy: -96.968796 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -300.358494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.358494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.358494 (E_RNA) where: Base-Base interactions energy: -202.209 where: short stacking energy: -91.207 Base-Backbone interact. energy: 0.078 local terms energy: -98.227148 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -308.506675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.506675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.506675 (E_RNA) where: Base-Base interactions energy: -220.548 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.008 local terms energy: -87.950946 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -295.109088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.109088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.109088 (E_RNA) where: Base-Base interactions energy: -203.379 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.107 local terms energy: -91.622830 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -15.660 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: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -287.709794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.709794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.709794 (E_RNA) where: Base-Base interactions energy: -196.272 where: short stacking energy: -87.165 Base-Backbone interact. energy: 0.120 local terms energy: -91.557843 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -29.657 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -286.610427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.610427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.610427 (E_RNA) where: Base-Base interactions energy: -190.943 where: short stacking energy: -86.394 Base-Backbone interact. energy: 1.130 local terms energy: -96.797187 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -178.991660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.991660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.991660 (E_RNA) where: Base-Base interactions energy: -108.566 where: short stacking energy: -51.861 Base-Backbone interact. energy: -0.215 local terms energy: -70.210631 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -124.834847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.834847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.834847 (E_RNA) where: Base-Base interactions energy: -58.136 where: short stacking energy: -36.083 Base-Backbone interact. energy: 0.127 local terms energy: -66.826049 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -102.090420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.090420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.090420 (E_RNA) where: Base-Base interactions energy: -53.357 where: short stacking energy: -34.628 Base-Backbone interact. energy: -0.100 local terms energy: -48.633788 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -2.059 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -103.171473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.171473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.171473 (E_RNA) where: Base-Base interactions energy: -50.263 where: short stacking energy: -34.861 Base-Backbone interact. energy: 0.284 local terms energy: -53.191821 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -308.667084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.667084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.667084 (E_RNA) where: Base-Base interactions energy: -210.526 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.744 local terms energy: -97.397664 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -27.241 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -307.555215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.555215 (E_RNA) where: Base-Base interactions energy: -211.669 where: short stacking energy: -91.226 Base-Backbone interact. energy: -0.001 local terms energy: -95.885348 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -27.276 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -302.874082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.874082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.874082 (E_RNA) where: Base-Base interactions energy: -206.252 where: short stacking energy: -84.289 Base-Backbone interact. energy: -0.001 local terms energy: -96.621930 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -297.580196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.580196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.580196 (E_RNA) where: Base-Base interactions energy: -202.398 where: short stacking energy: -80.731 Base-Backbone interact. energy: -0.073 local terms energy: -95.108775 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -25.742 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: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -294.303574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.303574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.303574 (E_RNA) where: Base-Base interactions energy: -202.958 where: short stacking energy: -84.914 Base-Backbone interact. energy: -0.007 local terms energy: -91.338923 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -273.193853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.193853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.193853 (E_RNA) where: Base-Base interactions energy: -184.244 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.113 local terms energy: -88.836279 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -167.921111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.921111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.921111 (E_RNA) where: Base-Base interactions energy: -102.201 where: short stacking energy: -56.800 Base-Backbone interact. energy: 0.236 local terms energy: -65.955895 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -4.457 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: 473 Temperature: 1.250000 Total energy: -102.370968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.370968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.370968 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -22.250 Base-Backbone interact. energy: -0.358 local terms energy: -61.562113 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -96.705277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.705277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.705277 (E_RNA) where: Base-Base interactions energy: -35.074 where: short stacking energy: -35.074 Base-Backbone interact. energy: -0.161 local terms energy: -61.470922 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -95.170348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.170348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.170348 (E_RNA) where: Base-Base interactions energy: -48.877 where: short stacking energy: -12.494 Base-Backbone interact. energy: -0.192 local terms energy: -46.100901 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -8.093 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: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -309.527159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.527159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.527159 (E_RNA) where: Base-Base interactions energy: -216.440 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.009 local terms energy: -93.078146 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -11.293 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: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -297.512077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.512077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.512077 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.018 local terms energy: -94.217972 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -27.764 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -293.356994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.356994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.356994 (E_RNA) where: Base-Base interactions energy: -197.734 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.289 local terms energy: -95.334248 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -28.841 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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -293.045065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.045065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.045065 (E_RNA) where: Base-Base interactions energy: -203.571 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.011 local terms energy: -89.463401 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -285.574881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.574881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.574881 (E_RNA) where: Base-Base interactions energy: -194.821 where: short stacking energy: -79.748 Base-Backbone interact. energy: 1.109 local terms energy: -91.862604 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -24.905 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -280.661630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.661630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.661630 (E_RNA) where: Base-Base interactions energy: -191.505 where: short stacking energy: -77.675 Base-Backbone interact. energy: -0.103 local terms energy: -89.054088 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -5.059 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -166.778283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.778283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.778283 (E_RNA) where: Base-Base interactions energy: -103.999 where: short stacking energy: -50.862 Base-Backbone interact. energy: -0.978 local terms energy: -61.801177 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -146.906879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.906879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.906879 (E_RNA) where: Base-Base interactions energy: -88.477 where: short stacking energy: -40.192 Base-Backbone interact. energy: 0.466 local terms energy: -58.895159 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -6.451 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: 474 Temperature: 1.300000 Total energy: -96.325497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.325497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.325497 (E_RNA) where: Base-Base interactions energy: -44.173 where: short stacking energy: -30.449 Base-Backbone interact. energy: -0.126 local terms energy: -52.026769 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -8.140 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -96.563739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.563739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.563739 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -31.500 Base-Backbone interact. energy: 0.511 local terms energy: -51.328183 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: 0.746 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -307.271380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.271380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.271380 (E_RNA) where: Base-Base interactions energy: -216.504 where: short stacking energy: -85.982 Base-Backbone interact. energy: -0.259 local terms energy: -90.508418 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -292.945678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.945678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.945678 (E_RNA) where: Base-Base interactions energy: -199.864 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.015 local terms energy: -93.066392 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -23.444 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: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -293.949657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.949657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.949657 (E_RNA) where: Base-Base interactions energy: -195.788 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.136 local terms energy: -98.026017 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -291.637104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.637104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.637104 (E_RNA) where: Base-Base interactions energy: -202.620 where: short stacking energy: -89.531 Base-Backbone interact. energy: -0.110 local terms energy: -88.906440 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -26.445 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: 475 Temperature: 1.100000 Total energy: -282.239337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.239337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.239337 (E_RNA) where: Base-Base interactions energy: -195.976 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.017 local terms energy: -86.246486 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -277.163614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.163614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.163614 (E_RNA) where: Base-Base interactions energy: -189.860 where: short stacking energy: -76.253 Base-Backbone interact. energy: -0.013 local terms energy: -87.291015 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -195.787034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.787034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.787034 (E_RNA) where: Base-Base interactions energy: -130.775 where: short stacking energy: -51.637 Base-Backbone interact. energy: -0.180 local terms energy: -64.831721 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -8.580 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -99.691475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.691475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.691475 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -37.324 Base-Backbone interact. energy: -0.224 local terms energy: -61.614412 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -99.682197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.682197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.682197 (E_RNA) where: Base-Base interactions energy: -42.921 where: short stacking energy: -25.077 Base-Backbone interact. energy: -0.109 local terms energy: -56.652270 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: 4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -88.531797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.531797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.531797 (E_RNA) where: Base-Base interactions energy: -30.636 where: short stacking energy: -30.636 Base-Backbone interact. energy: -0.367 local terms energy: -57.528076 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: 0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -310.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.581651 (E_RNA) where: Base-Base interactions energy: -218.687 where: short stacking energy: -89.091 Base-Backbone interact. energy: 0.602 local terms energy: -92.496138 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -301.279466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.279466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.279466 (E_RNA) where: Base-Base interactions energy: -205.861 where: short stacking energy: -80.497 Base-Backbone interact. energy: -0.180 local terms energy: -95.238852 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -300.503201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.503201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.503201 (E_RNA) where: Base-Base interactions energy: -208.886 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.065 local terms energy: -91.552533 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -26.316 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -288.635824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.635824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.635824 (E_RNA) where: Base-Base interactions energy: -195.760 where: short stacking energy: -78.107 Base-Backbone interact. energy: -0.002 local terms energy: -92.873072 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -280.019297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.019297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.019297 (E_RNA) where: Base-Base interactions energy: -196.158 where: short stacking energy: -78.704 Base-Backbone interact. energy: -0.040 local terms energy: -83.821084 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -19.570 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -282.817370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.817370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.817370 (E_RNA) where: Base-Base interactions energy: -199.407 where: short stacking energy: -81.483 Base-Backbone interact. energy: -0.006 local terms energy: -83.403902 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -26.974 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -174.817369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.817369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.817369 (E_RNA) where: Base-Base interactions energy: -101.732 where: short stacking energy: -48.275 Base-Backbone interact. energy: -2.141 local terms energy: -70.944053 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.417 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: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -98.055181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.055181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.055181 (E_RNA) where: Base-Base interactions energy: -33.651 where: short stacking energy: -30.297 Base-Backbone interact. energy: -0.267 local terms energy: -64.138072 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -93.316913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.316913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.316913 (E_RNA) where: Base-Base interactions energy: -37.979 where: short stacking energy: -8.633 Base-Backbone interact. energy: -0.384 local terms energy: -54.953654 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: 3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -102.001746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.001746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.001746 (E_RNA) where: Base-Base interactions energy: -61.388 where: short stacking energy: -23.829 Base-Backbone interact. energy: -0.121 local terms energy: -40.492421 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -8.106 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: 2.440 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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -304.956426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.956426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.956426 (E_RNA) where: Base-Base interactions energy: -207.563 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.022 local terms energy: -97.371473 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -294.548661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.548661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.548661 (E_RNA) where: Base-Base interactions energy: -207.980 where: short stacking energy: -81.378 Base-Backbone interact. energy: -0.007 local terms energy: -86.561752 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -295.786789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.786789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.786789 (E_RNA) where: Base-Base interactions energy: -204.791 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.101 local terms energy: -90.895038 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -276.902194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.902194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.902194 (E_RNA) where: Base-Base interactions energy: -186.479 where: short stacking energy: -77.590 Base-Backbone interact. energy: -0.033 local terms energy: -90.390187 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -280.658805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.658805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658805 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -72.434 Base-Backbone interact. energy: -0.035 local terms energy: -87.349794 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -193.514429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.514429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.514429 (E_RNA) where: Base-Base interactions energy: -122.234 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.012 local terms energy: -71.268554 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -261.057264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.057264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.057264 (E_RNA) where: Base-Base interactions energy: -186.619 where: short stacking energy: -71.625 Base-Backbone interact. energy: -0.032 local terms energy: -74.406129 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -95.845076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.845076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.845076 (E_RNA) where: Base-Base interactions energy: -42.958 where: short stacking energy: -23.473 Base-Backbone interact. energy: 0.637 local terms energy: -53.523787 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -0.193 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: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -104.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.983820 (E_RNA) where: Base-Base interactions energy: -34.857 where: short stacking energy: -32.164 Base-Backbone interact. energy: -0.731 local terms energy: -69.396134 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -13.869 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -98.617592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.617592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.617592 (E_RNA) where: Base-Base interactions energy: -40.873 where: short stacking energy: -40.873 Base-Backbone interact. energy: -0.307 local terms energy: -57.437192 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -303.269746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.269746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.269746 (E_RNA) where: Base-Base interactions energy: -206.156 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.003 local terms energy: -97.111275 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -292.878417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.878417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.878417 (E_RNA) where: Base-Base interactions energy: -203.961 where: short stacking energy: -83.512 Base-Backbone interact. energy: -0.014 local terms energy: -88.903097 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -24.968 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -288.874275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.874275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.874275 (E_RNA) where: Base-Base interactions energy: -194.300 where: short stacking energy: -83.635 Base-Backbone interact. energy: -0.001 local terms energy: -94.573346 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -293.945286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.945286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.945286 (E_RNA) where: Base-Base interactions energy: -206.974 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.077 local terms energy: -86.894375 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -24.563 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: 478 Temperature: 1.100000 Total energy: -293.943680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.943680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.943680 (E_RNA) where: Base-Base interactions energy: -199.799 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.004 local terms energy: -94.140948 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -198.985354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.985354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.985354 (E_RNA) where: Base-Base interactions energy: -136.873 where: short stacking energy: -49.906 Base-Backbone interact. energy: -0.085 local terms energy: -62.027533 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -276.685420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.685420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.685420 (E_RNA) where: Base-Base interactions energy: -189.530 where: short stacking energy: -81.373 Base-Backbone interact. energy: 1.247 local terms energy: -88.402260 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -22.682 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: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -101.482464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.482464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482464 (E_RNA) where: Base-Base interactions energy: -36.599 where: short stacking energy: -36.599 Base-Backbone interact. energy: -0.112 local terms energy: -64.771672 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -2.895 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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -97.729766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.729766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.729766 (E_RNA) where: Base-Base interactions energy: -37.900 where: short stacking energy: -37.900 Base-Backbone interact. energy: -0.076 local terms energy: -59.753524 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -6.876 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -0.924 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: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -88.123417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.123417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.123417 (E_RNA) where: Base-Base interactions energy: -29.714 where: short stacking energy: -25.807 Base-Backbone interact. energy: -0.225 local terms energy: -58.184228 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -308.256106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.256106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.256106 (E_RNA) where: Base-Base interactions energy: -216.528 where: short stacking energy: -87.958 Base-Backbone interact. energy: -0.003 local terms energy: -91.724702 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -281.724852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.724852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.724852 (E_RNA) where: Base-Base interactions energy: -187.138 where: short stacking energy: -77.398 Base-Backbone interact. energy: -0.004 local terms energy: -94.582790 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -25.365 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: 479 Temperature: 1.000000 Total energy: -298.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.747432 (E_RNA) where: Base-Base interactions energy: -204.267 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.005 local terms energy: -94.475269 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -296.845622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.845622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.845622 (E_RNA) where: Base-Base interactions energy: -213.166 where: short stacking energy: -90.356 Base-Backbone interact. energy: -0.085 local terms energy: -83.594906 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -8.885 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -28.340 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: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -283.057345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.057345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.057345 (E_RNA) where: Base-Base interactions energy: -202.091 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.004 local terms energy: -80.963014 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -276.411186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.411186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.411186 (E_RNA) where: Base-Base interactions energy: -189.527 where: short stacking energy: -83.147 Base-Backbone interact. energy: 0.497 local terms energy: -87.381010 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -195.365981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.365981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.365981 (E_RNA) where: Base-Base interactions energy: -118.487 where: short stacking energy: -52.200 Base-Backbone interact. energy: -0.095 local terms energy: -76.783926 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -17.908 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -125.097443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.097443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.097443 (E_RNA) where: Base-Base interactions energy: -75.114 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.167 local terms energy: -49.815885 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -93.573177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.573177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.573177 (E_RNA) where: Base-Base interactions energy: -32.317 where: short stacking energy: -28.653 Base-Backbone interact. energy: -0.208 local terms energy: -61.048192 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -9.393 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: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -88.287657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.287657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.287657 (E_RNA) where: Base-Base interactions energy: -38.885 where: short stacking energy: -23.137 Base-Backbone interact. energy: 0.322 local terms energy: -49.724655 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -10.865 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -280.889538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.889538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.889538 (E_RNA) where: Base-Base interactions energy: -184.444 where: short stacking energy: -76.120 Base-Backbone interact. energy: 1.396 local terms energy: -97.842015 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -26.937 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -302.582630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.582630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.582630 (E_RNA) where: Base-Base interactions energy: -200.253 where: short stacking energy: -83.514 Base-Backbone interact. energy: -0.096 local terms energy: -102.233175 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -294.608321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.608321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.608321 (E_RNA) where: Base-Base interactions energy: -202.795 where: short stacking energy: -77.312 Base-Backbone interact. energy: -0.159 local terms energy: -91.654269 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -304.363924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.363924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.363924 (E_RNA) where: Base-Base interactions energy: -210.212 where: short stacking energy: -82.937 Base-Backbone interact. energy: -0.001 local terms energy: -94.150729 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -25.531 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -277.211976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.211976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.211976 (E_RNA) where: Base-Base interactions energy: -196.184 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.111 local terms energy: -80.917289 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -277.764112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.764112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.764112 (E_RNA) where: Base-Base interactions energy: -184.647 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.003 local terms energy: -93.114792 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -25.372 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: 480 Temperature: 1.200000 Total energy: -182.801918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.801918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.801918 (E_RNA) where: Base-Base interactions energy: -113.301 where: short stacking energy: -47.853 Base-Backbone interact. energy: 0.788 local terms energy: -70.289186 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -7.866 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -107.998806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.998806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.998806 (E_RNA) where: Base-Base interactions energy: -60.344 where: short stacking energy: -25.708 Base-Backbone interact. energy: -0.550 local terms energy: -47.105272 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -96.090154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.090154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.090154 (E_RNA) where: Base-Base interactions energy: -33.471 where: short stacking energy: -18.387 Base-Backbone interact. energy: -0.812 local terms energy: -61.807217 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -12.585 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -89.529792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.529792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.529792 (E_RNA) where: Base-Base interactions energy: -29.638 where: short stacking energy: -21.105 Base-Backbone interact. energy: -0.660 local terms energy: -59.231885 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: 2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -306.061029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.061029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.061029 (E_RNA) where: Base-Base interactions energy: -214.757 where: short stacking energy: -84.184 Base-Backbone interact. energy: 0.300 local terms energy: -91.604127 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -24.817 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: 481 Temperature: 0.950000 Total energy: -300.224833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.224833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.224833 (E_RNA) where: Base-Base interactions energy: -206.634 where: short stacking energy: -81.768 Base-Backbone interact. energy: -0.015 local terms energy: -93.576087 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -25.867 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -294.447518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.447518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.447518 (E_RNA) where: Base-Base interactions energy: -195.929 where: short stacking energy: -78.718 Base-Backbone interact. energy: -0.152 local terms energy: -98.365678 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -294.034334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.034334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.034334 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -83.532 Base-Backbone interact. energy: -1.106 local terms energy: -91.762192 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -27.194 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -285.439567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.439567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.439567 (E_RNA) where: Base-Base interactions energy: -193.053 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.074 local terms energy: -92.312058 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -271.459357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.459357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.459357 (E_RNA) where: Base-Base interactions energy: -181.694 where: short stacking energy: -80.393 Base-Backbone interact. energy: -0.143 local terms energy: -89.622488 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -194.284518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.284518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.284518 (E_RNA) where: Base-Base interactions energy: -128.115 where: short stacking energy: -48.975 Base-Backbone interact. energy: -0.288 local terms energy: -65.882227 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -106.365426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.365426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.365426 (E_RNA) where: Base-Base interactions energy: -39.958 where: short stacking energy: -38.000 Base-Backbone interact. energy: -0.465 local terms energy: -65.942809 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -110.722957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.722957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.722957 (E_RNA) where: Base-Base interactions energy: -52.309 where: short stacking energy: -27.749 Base-Backbone interact. energy: -0.343 local terms energy: -58.070855 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -2.009 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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -102.449443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.449443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.449443 (E_RNA) where: Base-Base interactions energy: -47.468 where: short stacking energy: -23.916 Base-Backbone interact. energy: -0.348 local terms energy: -54.633618 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -5.637 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -307.540972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.540972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.540972 (E_RNA) where: Base-Base interactions energy: -210.308 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.293 local terms energy: -96.939979 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -27.903 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: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -307.669836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.669836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.669836 (E_RNA) where: Base-Base interactions energy: -212.018 where: short stacking energy: -90.143 Base-Backbone interact. energy: -0.009 local terms energy: -95.643009 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -297.616531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.616531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.616531 (E_RNA) where: Base-Base interactions energy: -221.452 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.060 local terms energy: -76.105113 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -289.527825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.527825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.527825 (E_RNA) where: Base-Base interactions energy: -198.780 where: short stacking energy: -73.841 Base-Backbone interact. energy: -0.012 local terms energy: -90.735737 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -275.306409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.306409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.306409 (E_RNA) where: Base-Base interactions energy: -191.575 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.206 local terms energy: -83.525581 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -282.265329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.265329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.265329 (E_RNA) where: Base-Base interactions energy: -194.462 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.001 local terms energy: -87.802885 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -190.436314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.436314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.436314 (E_RNA) where: Base-Base interactions energy: -123.121 where: short stacking energy: -48.392 Base-Backbone interact. energy: -0.786 local terms energy: -66.529414 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -10.490 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: 482 Temperature: 1.250000 Total energy: -111.611761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.611761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.611761 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -32.714 Base-Backbone interact. energy: 3.295 local terms energy: -72.023289 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -101.995644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.995644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.995644 (E_RNA) where: Base-Base interactions energy: -45.119 where: short stacking energy: -29.849 Base-Backbone interact. energy: 1.459 local terms energy: -58.335190 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -88.295388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.295388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.295388 (E_RNA) where: Base-Base interactions energy: -34.856 where: short stacking energy: -31.319 Base-Backbone interact. energy: -0.197 local terms energy: -53.241806 where: bonds (distance) C4'-P energy: -8.710 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -306.468815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.468815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.468815 (E_RNA) where: Base-Base interactions energy: -209.830 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.001 local terms energy: -96.636900 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -305.529885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.529885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.529885 (E_RNA) where: Base-Base interactions energy: -209.940 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.001 local terms energy: -95.589598 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -306.376555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.376555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.376555 (E_RNA) where: Base-Base interactions energy: -213.415 where: short stacking energy: -89.758 Base-Backbone interact. energy: -0.002 local terms energy: -92.959123 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -293.235094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.235094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.235094 (E_RNA) where: Base-Base interactions energy: -196.860 where: short stacking energy: -76.527 Base-Backbone interact. energy: -0.587 local terms energy: -95.788510 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -284.704824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.704824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.704824 (E_RNA) where: Base-Base interactions energy: -200.317 where: short stacking energy: -81.416 Base-Backbone interact. energy: -0.331 local terms energy: -84.057037 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -272.105069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.105069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.105069 (E_RNA) where: Base-Base interactions energy: -185.471 where: short stacking energy: -76.573 Base-Backbone interact. energy: -0.112 local terms energy: -86.522264 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -26.684 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -186.740885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.740885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.740885 (E_RNA) where: Base-Base interactions energy: -101.470 where: short stacking energy: -60.586 Base-Backbone interact. energy: -0.263 local terms energy: -85.008140 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -171.556550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.556550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.556550 (E_RNA) where: Base-Base interactions energy: -101.401 where: short stacking energy: -52.987 Base-Backbone interact. energy: -0.318 local terms energy: -69.837830 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -95.908126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.908126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.908126 (E_RNA) where: Base-Base interactions energy: -39.717 where: short stacking energy: -28.451 Base-Backbone interact. energy: -0.270 local terms energy: -55.920998 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -9.047 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -88.998453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.998453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.998453 (E_RNA) where: Base-Base interactions energy: -26.853 where: short stacking energy: -22.157 Base-Backbone interact. energy: -0.042 local terms energy: -62.102958 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -9.643 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -312.512835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.512835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.512835 (E_RNA) where: Base-Base interactions energy: -212.999 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.077 local terms energy: -99.436734 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -301.375538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.375538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.375538 (E_RNA) where: Base-Base interactions energy: -207.408 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.005 local terms energy: -93.962073 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -296.787943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.787943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.787943 (E_RNA) where: Base-Base interactions energy: -195.933 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.075 local terms energy: -100.780482 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -296.655118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.655118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.655118 (E_RNA) where: Base-Base interactions energy: -199.505 where: short stacking energy: -79.078 Base-Backbone interact. energy: -0.159 local terms energy: -96.991472 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -25.772 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: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -265.452234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.452234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.452234 (E_RNA) where: Base-Base interactions energy: -178.079 where: short stacking energy: -76.998 Base-Backbone interact. energy: -0.046 local terms energy: -87.327043 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -289.880190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.880190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.880190 (E_RNA) where: Base-Base interactions energy: -192.827 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.000 local terms energy: -97.053043 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -180.003177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.003177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.003177 (E_RNA) where: Base-Base interactions energy: -103.655 where: short stacking energy: -58.765 Base-Backbone interact. energy: -0.024 local terms energy: -76.323741 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -165.862812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.862812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.862812 (E_RNA) where: Base-Base interactions energy: -104.154 where: short stacking energy: -49.262 Base-Backbone interact. energy: -0.231 local terms energy: -61.477589 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -11.679 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: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -108.464957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.464957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.464957 (E_RNA) where: Base-Base interactions energy: -44.601 where: short stacking energy: -30.328 Base-Backbone interact. energy: 1.715 local terms energy: -65.578974 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -103.338538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.338538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.338538 (E_RNA) where: Base-Base interactions energy: -37.894 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.077 local terms energy: -65.368474 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -7.169 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: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -306.946499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.946499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.946499 (E_RNA) where: Base-Base interactions energy: -208.902 where: short stacking energy: -85.058 Base-Backbone interact. energy: -0.030 local terms energy: -98.014699 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -295.088393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.088393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.088393 (E_RNA) where: Base-Base interactions energy: -198.024 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.009 local terms energy: -97.055577 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -291.052694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.052694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.052694 (E_RNA) where: Base-Base interactions energy: -200.634 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.691 local terms energy: -89.727596 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -23.692 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: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -288.949143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.949143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.949143 (E_RNA) where: Base-Base interactions energy: -204.360 where: short stacking energy: -84.403 Base-Backbone interact. energy: -0.470 local terms energy: -84.118792 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -27.080 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: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -284.579568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.579568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.579568 (E_RNA) where: Base-Base interactions energy: -195.016 where: short stacking energy: -77.425 Base-Backbone interact. energy: -0.224 local terms energy: -89.339210 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -276.359084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.359084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.359084 (E_RNA) where: Base-Base interactions energy: -187.632 where: short stacking energy: -78.887 Base-Backbone interact. energy: -0.119 local terms energy: -88.608564 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -26.548 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: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -167.066506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.066506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.066506 (E_RNA) where: Base-Base interactions energy: -92.003 where: short stacking energy: -47.453 Base-Backbone interact. energy: -0.442 local terms energy: -74.621344 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -178.150686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.150686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.150686 (E_RNA) where: Base-Base interactions energy: -112.566 where: short stacking energy: -55.879 Base-Backbone interact. energy: -0.280 local terms energy: -65.304717 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -108.432806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.432806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.432806 (E_RNA) where: Base-Base interactions energy: -51.477 where: short stacking energy: -31.203 Base-Backbone interact. energy: -0.129 local terms energy: -56.827150 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -2.943 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: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -88.210829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.210829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.210829 (E_RNA) where: Base-Base interactions energy: -30.601 where: short stacking energy: -26.197 Base-Backbone interact. energy: -0.520 local terms energy: -57.089516 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -7.262 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -305.248657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.248657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.248657 (E_RNA) where: Base-Base interactions energy: -205.932 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.007 local terms energy: -99.309857 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -301.505943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.505943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.505943 (E_RNA) where: Base-Base interactions energy: -202.289 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.006 local terms energy: -99.211001 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -14.566 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -298.504138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.504138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.504138 (E_RNA) where: Base-Base interactions energy: -202.464 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.001 local terms energy: -96.038550 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -27.155 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: 486 Temperature: 1.050000 Total energy: -293.665838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.665838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.665838 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.102 local terms energy: -89.013707 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -28.081 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: 486 Temperature: 1.100000 Total energy: -270.660969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.660969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.660969 (E_RNA) where: Base-Base interactions energy: -192.250 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.062 local terms energy: -78.348404 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -27.001 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: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -264.656949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.656949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.656949 (E_RNA) where: Base-Base interactions energy: -180.121 where: short stacking energy: -80.177 Base-Backbone interact. energy: 1.612 local terms energy: -86.147968 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -180.458082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.458082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.458082 (E_RNA) where: Base-Base interactions energy: -107.893 where: short stacking energy: -58.509 Base-Backbone interact. energy: -0.105 local terms energy: -72.460283 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -162.186541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.186541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.186541 (E_RNA) where: Base-Base interactions energy: -94.380 where: short stacking energy: -48.223 Base-Backbone interact. energy: -0.124 local terms energy: -67.682461 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -11.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -103.760009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.760009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760009 (E_RNA) where: Base-Base interactions energy: -50.243 where: short stacking energy: -31.096 Base-Backbone interact. energy: 0.892 local terms energy: -54.409027 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -86.190248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.190248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.190248 (E_RNA) where: Base-Base interactions energy: -28.203 where: short stacking energy: -18.257 Base-Backbone interact. energy: -0.264 local terms energy: -57.722955 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -294.822912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.822912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.822912 (E_RNA) where: Base-Base interactions energy: -202.809 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.029 local terms energy: -91.984664 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -303.414938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.414938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.414938 (E_RNA) where: Base-Base interactions energy: -214.008 where: short stacking energy: -93.670 Base-Backbone interact. energy: -0.013 local terms energy: -89.394135 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -295.709286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.709286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.709286 (E_RNA) where: Base-Base interactions energy: -195.211 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.060 local terms energy: -100.437532 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -296.427596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.427596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.427596 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -85.466 Base-Backbone interact. energy: -0.012 local terms energy: -91.271280 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -25.637 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: 487 Temperature: 1.100000 Total energy: -279.548588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.548588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.548588 (E_RNA) where: Base-Base interactions energy: -188.285 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.219 local terms energy: -91.044845 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -299.276423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.276423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.276423 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.065 local terms energy: -93.804215 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -183.930792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.930792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.930792 (E_RNA) where: Base-Base interactions energy: -121.880 where: short stacking energy: -58.588 Base-Backbone interact. energy: -0.238 local terms energy: -61.812433 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -12.858 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -167.702247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.702247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.702247 (E_RNA) where: Base-Base interactions energy: -99.300 where: short stacking energy: -54.604 Base-Backbone interact. energy: -0.025 local terms energy: -68.376847 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -13.621 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -121.966784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.966784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.966784 (E_RNA) where: Base-Base interactions energy: -62.265 where: short stacking energy: -32.431 Base-Backbone interact. energy: -0.115 local terms energy: -59.586148 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -120.328061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.328061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.328061 (E_RNA) where: Base-Base interactions energy: -68.235 where: short stacking energy: -42.299 Base-Backbone interact. energy: 0.160 local terms energy: -52.253244 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -9.449 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -306.429869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.429869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.429869 (E_RNA) where: Base-Base interactions energy: -207.888 where: short stacking energy: -88.192 Base-Backbone interact. energy: -0.003 local terms energy: -98.538877 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -27.027 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: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -295.569486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.569486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.569486 (E_RNA) where: Base-Base interactions energy: -207.868 where: short stacking energy: -85.752 Base-Backbone interact. energy: -0.221 local terms energy: -87.480492 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -26.427 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: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -298.722823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.722823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.722823 (E_RNA) where: Base-Base interactions energy: -212.633 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.006 local terms energy: -86.084040 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -295.635499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.635499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.635499 (E_RNA) where: Base-Base interactions energy: -203.741 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.062 local terms energy: -91.831952 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -27.415 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: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -283.297628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.297628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.297628 (E_RNA) where: Base-Base interactions energy: -190.880 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.011 local terms energy: -92.407391 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -287.602912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.602912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.602912 (E_RNA) where: Base-Base interactions energy: -200.279 where: short stacking energy: -83.459 Base-Backbone interact. energy: -0.028 local terms energy: -87.296058 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -172.778156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.778156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.778156 (E_RNA) where: Base-Base interactions energy: -109.301 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.017 local terms energy: -63.459856 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -162.186666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.186666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.186666 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -45.791 Base-Backbone interact. energy: -0.090 local terms energy: -52.466143 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -11.772 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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -132.123172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.123172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.123172 (E_RNA) where: Base-Base interactions energy: -64.084 where: short stacking energy: -33.988 Base-Backbone interact. energy: -0.144 local terms energy: -67.894737 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -91.492604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.492604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.492604 (E_RNA) where: Base-Base interactions energy: -34.460 where: short stacking energy: -28.715 Base-Backbone interact. energy: 0.689 local terms energy: -57.721227 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: 0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -304.009515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.009515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.009515 (E_RNA) where: Base-Base interactions energy: -205.595 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.005 local terms energy: -98.409787 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -298.010118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.010118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010118 (E_RNA) where: Base-Base interactions energy: -202.429 where: short stacking energy: -79.967 Base-Backbone interact. energy: -0.007 local terms energy: -95.574593 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -289.002942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.002942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.002942 (E_RNA) where: Base-Base interactions energy: -199.671 where: short stacking energy: -81.067 Base-Backbone interact. energy: -0.046 local terms energy: -89.286121 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -287.676786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.676786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.676786 (E_RNA) where: Base-Base interactions energy: -188.130 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.105 local terms energy: -99.442250 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -286.420599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.420599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.420599 (E_RNA) where: Base-Base interactions energy: -195.907 where: short stacking energy: -74.386 Base-Backbone interact. energy: -0.005 local terms energy: -90.508798 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -25.131 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: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -265.919398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.919398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.919398 (E_RNA) where: Base-Base interactions energy: -185.015 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.030 local terms energy: -80.874418 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -21.708 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: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -180.687684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.687684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.687684 (E_RNA) where: Base-Base interactions energy: -101.268 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.662 local terms energy: -78.757730 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -152.412386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.412386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.412386 (E_RNA) where: Base-Base interactions energy: -93.672 where: short stacking energy: -48.477 Base-Backbone interact. energy: -0.232 local terms energy: -58.508784 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -101.643987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.643987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.643987 (E_RNA) where: Base-Base interactions energy: -46.793 where: short stacking energy: -33.511 Base-Backbone interact. energy: -0.205 local terms energy: -54.645511 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -78.295549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.295549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.295549 (E_RNA) where: Base-Base interactions energy: -25.911 where: short stacking energy: -23.460 Base-Backbone interact. energy: 2.127 local terms energy: -54.511352 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: 1.437 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -307.714747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.714747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.714747 (E_RNA) where: Base-Base interactions energy: -206.964 where: short stacking energy: -81.431 Base-Backbone interact. energy: -0.099 local terms energy: -100.651201 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -27.234 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: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -295.722717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.722717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.722717 (E_RNA) where: Base-Base interactions energy: -201.694 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.010 local terms energy: -94.018393 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -298.607470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.607470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.607470 (E_RNA) where: Base-Base interactions energy: -205.724 where: short stacking energy: -81.099 Base-Backbone interact. energy: 0.115 local terms energy: -92.998483 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -26.452 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: 490 Temperature: 1.050000 Total energy: -294.736475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.736475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.736475 (E_RNA) where: Base-Base interactions energy: -205.156 where: short stacking energy: -80.359 Base-Backbone interact. energy: 0.314 local terms energy: -89.895029 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -282.462532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.462532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.462532 (E_RNA) where: Base-Base interactions energy: -192.844 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.004 local terms energy: -89.614407 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -276.791640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.791640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.791640 (E_RNA) where: Base-Base interactions energy: -187.812 where: short stacking energy: -79.026 Base-Backbone interact. energy: -0.004 local terms energy: -88.975307 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -24.122 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -172.598267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.598267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.598267 (E_RNA) where: Base-Base interactions energy: -104.765 where: short stacking energy: -46.673 Base-Backbone interact. energy: -0.145 local terms energy: -67.688598 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -96.998421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.998421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.998421 (E_RNA) where: Base-Base interactions energy: -39.868 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.296 local terms energy: -56.835287 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -96.606823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.606823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.606823 (E_RNA) where: Base-Base interactions energy: -38.802 where: short stacking energy: -28.174 Base-Backbone interact. energy: -0.274 local terms energy: -57.531058 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: 5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -88.729611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.729611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.729611 (E_RNA) where: Base-Base interactions energy: -22.858 where: short stacking energy: -24.758 Base-Backbone interact. energy: -0.142 local terms energy: -65.729051 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -308.701517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.701517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.701517 (E_RNA) where: Base-Base interactions energy: -212.486 where: short stacking energy: -89.293 Base-Backbone interact. energy: -0.615 local terms energy: -95.599821 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -12.199 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: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -301.945209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.945209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.945209 (E_RNA) where: Base-Base interactions energy: -210.283 where: short stacking energy: -84.712 Base-Backbone interact. energy: -0.095 local terms energy: -91.566693 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -29.254 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: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -298.832851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.832851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.832851 (E_RNA) where: Base-Base interactions energy: -197.400 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.001 local terms energy: -101.431964 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -290.081786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.081786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.081786 (E_RNA) where: Base-Base interactions energy: -206.354 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.005 local terms energy: -83.722831 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -26.139 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: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -277.729156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.729156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.729156 (E_RNA) where: Base-Base interactions energy: -199.065 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.117 local terms energy: -78.547174 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -8.676 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -289.597674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.597674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.597674 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -82.861 Base-Backbone interact. energy: -0.575 local terms energy: -83.221149 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -27.814 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: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -191.678173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.678173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.678173 (E_RNA) where: Base-Base interactions energy: -121.454 where: short stacking energy: -53.637 Base-Backbone interact. energy: -0.426 local terms energy: -69.798427 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -10.829 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: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -98.420542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.420542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.420542 (E_RNA) where: Base-Base interactions energy: -28.861 where: short stacking energy: -28.725 Base-Backbone interact. energy: -0.234 local terms energy: -69.325249 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -96.693789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.693789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.693789 (E_RNA) where: Base-Base interactions energy: -33.964 where: short stacking energy: -33.964 Base-Backbone interact. energy: -0.021 local terms energy: -62.708207 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -99.929545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.929545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.929545 (E_RNA) where: Base-Base interactions energy: -31.496 where: short stacking energy: -28.693 Base-Backbone interact. energy: 0.541 local terms energy: -68.974263 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -3.165 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: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -307.145341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.145341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.145341 (E_RNA) where: Base-Base interactions energy: -203.178 where: short stacking energy: -87.421 Base-Backbone interact. energy: -0.006 local terms energy: -103.960485 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -306.453864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.453864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.453864 (E_RNA) where: Base-Base interactions energy: -215.855 where: short stacking energy: -92.039 Base-Backbone interact. energy: -0.091 local terms energy: -90.507823 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -294.915158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.915158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.915158 (E_RNA) where: Base-Base interactions energy: -206.515 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.112 local terms energy: -88.287754 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -27.848 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: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -287.857483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.857483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.857483 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.007 local terms energy: -89.315295 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -24.868 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: 492 Temperature: 1.100000 Total energy: -293.921802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.921802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.921802 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -84.071 Base-Backbone interact. energy: -0.041 local terms energy: -87.092700 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -294.105703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.105703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.105703 (E_RNA) where: Base-Base interactions energy: -200.187 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.002 local terms energy: -93.917447 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -24.351 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: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -196.670820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.670820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.670820 (E_RNA) where: Base-Base interactions energy: -123.373 where: short stacking energy: -66.037 Base-Backbone interact. energy: -0.101 local terms energy: -73.196625 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -110.605459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.605459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.605459 (E_RNA) where: Base-Base interactions energy: -43.330 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.133 local terms energy: -67.142626 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -97.310364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.310364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.310364 (E_RNA) where: Base-Base interactions energy: -38.427 where: short stacking energy: -38.427 Base-Backbone interact. energy: -0.129 local terms energy: -58.754929 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -96.505024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.505024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.505024 (E_RNA) where: Base-Base interactions energy: -50.454 where: short stacking energy: -28.634 Base-Backbone interact. energy: 0.076 local terms energy: -46.127673 where: bonds (distance) C4'-P energy: -8.502 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: 3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -306.759423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.759423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.759423 (E_RNA) where: Base-Base interactions energy: -211.879 where: short stacking energy: -87.622 Base-Backbone interact. energy: -0.011 local terms energy: -94.869035 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -302.958625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.958625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.958625 (E_RNA) where: Base-Base interactions energy: -207.907 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.593 local terms energy: -94.458960 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -28.917 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: 493 Temperature: 1.000000 Total energy: -300.138770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.138770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.138770 (E_RNA) where: Base-Base interactions energy: -203.026 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.108 local terms energy: -97.003891 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -28.821 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: 493 Temperature: 1.050000 Total energy: -287.711302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.711302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.711302 (E_RNA) where: Base-Base interactions energy: -200.033 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.035 local terms energy: -87.643246 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -287.808208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.808208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.808208 (E_RNA) where: Base-Base interactions energy: -199.701 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.076 local terms energy: -88.031926 where: bonds (distance) C4'-P energy: -10.797 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -26.665 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: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -280.036009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.036009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.036009 (E_RNA) where: Base-Base interactions energy: -186.406 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.009 local terms energy: -93.621270 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -186.628976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.628976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.628976 (E_RNA) where: Base-Base interactions energy: -115.058 where: short stacking energy: -47.262 Base-Backbone interact. energy: -0.513 local terms energy: -71.058388 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -107.647133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.647133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.647133 (E_RNA) where: Base-Base interactions energy: -39.029 where: short stacking energy: -29.518 Base-Backbone interact. energy: 1.337 local terms energy: -69.954789 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -9.281 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -112.719967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.719967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.719967 (E_RNA) where: Base-Base interactions energy: -50.980 where: short stacking energy: -45.742 Base-Backbone interact. energy: -0.056 local terms energy: -61.684496 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -9.127 flat angles P-C4'-P energy: -7.020 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: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -88.083472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.083472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.083472 (E_RNA) where: Base-Base interactions energy: -31.010 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.054 local terms energy: -57.018929 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -299.042899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.042899 (E_RNA) where: Base-Base interactions energy: -203.055 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.594 local terms energy: -95.394092 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -301.798842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.798842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.798842 (E_RNA) where: Base-Base interactions energy: -206.764 where: short stacking energy: -87.017 Base-Backbone interact. energy: -0.005 local terms energy: -95.030255 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -26.914 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: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -298.689050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.689050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.689050 (E_RNA) where: Base-Base interactions energy: -204.758 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.109 local terms energy: -93.821899 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -282.715083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.715083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.715083 (E_RNA) where: Base-Base interactions energy: -194.785 where: short stacking energy: -78.690 Base-Backbone interact. energy: -0.188 local terms energy: -87.741888 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -282.512769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.512769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.512769 (E_RNA) where: Base-Base interactions energy: -200.617 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.133 local terms energy: -81.762868 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -286.346765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.346765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.346765 (E_RNA) where: Base-Base interactions energy: -200.306 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.010 local terms energy: -86.030880 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -25.658 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: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -188.683621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.683621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.683621 (E_RNA) where: Base-Base interactions energy: -117.673 where: short stacking energy: -48.510 Base-Backbone interact. energy: -0.603 local terms energy: -70.407441 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -8.739 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: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -118.062213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.062213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.062213 (E_RNA) where: Base-Base interactions energy: -51.542 where: short stacking energy: -37.492 Base-Backbone interact. energy: -0.533 local terms energy: -65.987761 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -94.576172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.576172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.576172 (E_RNA) where: Base-Base interactions energy: -40.681 where: short stacking energy: -39.129 Base-Backbone interact. energy: 3.054 local terms energy: -56.949135 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -114.036164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.036164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.036164 (E_RNA) where: Base-Base interactions energy: -58.956 where: short stacking energy: -27.408 Base-Backbone interact. energy: -0.502 local terms energy: -54.578182 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -2.602 tors. eta vs tors. theta energy: -0.574 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -312.852902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.852902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.852902 (E_RNA) where: Base-Base interactions energy: -216.321 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.116 local terms energy: -96.416262 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -302.124160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.124160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.124160 (E_RNA) where: Base-Base interactions energy: -211.377 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.006 local terms energy: -90.740968 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -24.766 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: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -296.839627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.839627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.839627 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -74.558 Base-Backbone interact. energy: 0.759 local terms energy: -97.933217 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -282.003211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.003211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.003211 (E_RNA) where: Base-Base interactions energy: -196.329 where: short stacking energy: -79.186 Base-Backbone interact. energy: -0.493 local terms energy: -85.181786 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -27.036 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: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -287.492157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.492157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.492157 (E_RNA) where: Base-Base interactions energy: -199.051 where: short stacking energy: -85.601 Base-Backbone interact. energy: -0.002 local terms energy: -88.438911 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -271.478012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.478012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.478012 (E_RNA) where: Base-Base interactions energy: -184.979 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.308 local terms energy: -86.190532 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -168.553139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.553139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.553139 (E_RNA) where: Base-Base interactions energy: -98.549 where: short stacking energy: -47.931 Base-Backbone interact. energy: 0.209 local terms energy: -70.212788 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -98.771091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.771091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.771091 (E_RNA) where: Base-Base interactions energy: -33.664 where: short stacking energy: -28.081 Base-Backbone interact. energy: -0.139 local terms energy: -64.968443 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -118.302030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.302030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.302030 (E_RNA) where: Base-Base interactions energy: -53.493 where: short stacking energy: -31.331 Base-Backbone interact. energy: 0.622 local terms energy: -65.431156 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -8.963 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: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -93.600708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.600708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.600708 (E_RNA) where: Base-Base interactions energy: -34.509 where: short stacking energy: -30.255 Base-Backbone interact. energy: -0.265 local terms energy: -58.826584 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -310.925369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.925369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.925369 (E_RNA) where: Base-Base interactions energy: -217.499 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.005 local terms energy: -93.421324 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -302.609622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.609622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.609622 (E_RNA) where: Base-Base interactions energy: -212.582 where: short stacking energy: -89.313 Base-Backbone interact. energy: 0.716 local terms energy: -90.744057 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -22.831 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: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -291.224468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.224468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.224468 (E_RNA) where: Base-Base interactions energy: -204.000 where: short stacking energy: -86.775 Base-Backbone interact. energy: -0.102 local terms energy: -87.121779 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -290.029106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.029106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.029106 (E_RNA) where: Base-Base interactions energy: -202.311 where: short stacking energy: -81.373 Base-Backbone interact. energy: -0.159 local terms energy: -87.559244 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -25.001 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: 496 Temperature: 1.100000 Total energy: -276.450567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.450567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.450567 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -80.299 Base-Backbone interact. energy: -0.589 local terms energy: -89.549124 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -24.937 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: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -264.960892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.960892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.960892 (E_RNA) where: Base-Base interactions energy: -185.355 where: short stacking energy: -79.592 Base-Backbone interact. energy: -0.010 local terms energy: -79.595370 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -7.015 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -186.639958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.639958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.639958 (E_RNA) where: Base-Base interactions energy: -108.414 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.051 local terms energy: -78.175625 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -13.433 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: 496 Temperature: 1.250000 Total energy: -103.160162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.160162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.160162 (E_RNA) where: Base-Base interactions energy: -38.356 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.185 local terms energy: -64.619486 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.496 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: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -101.769501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.769501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.769501 (E_RNA) where: Base-Base interactions energy: -56.577 where: short stacking energy: -30.718 Base-Backbone interact. energy: -0.293 local terms energy: -44.898957 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -0.937 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: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -95.146270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.146270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.146270 (E_RNA) where: Base-Base interactions energy: -41.011 where: short stacking energy: -27.156 Base-Backbone interact. energy: 1.040 local terms energy: -55.175698 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: 2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -307.565883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.565883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.565883 (E_RNA) where: Base-Base interactions energy: -215.631 where: short stacking energy: -92.127 Base-Backbone interact. energy: 0.015 local terms energy: -91.950010 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -298.201829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.201829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.201829 (E_RNA) where: Base-Base interactions energy: -204.956 where: short stacking energy: -86.004 Base-Backbone interact. energy: -0.005 local terms energy: -93.241377 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -301.872176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.872176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.872176 (E_RNA) where: Base-Base interactions energy: -210.864 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.003 local terms energy: -91.005581 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -23.534 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: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -302.227368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.227368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.227368 (E_RNA) where: Base-Base interactions energy: -208.941 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.610 local terms energy: -92.676165 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -282.973845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.973845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.973845 (E_RNA) where: Base-Base interactions energy: -191.457 where: short stacking energy: -76.243 Base-Backbone interact. energy: -0.008 local terms energy: -91.509046 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -25.148 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: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -278.926537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.926537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.926537 (E_RNA) where: Base-Base interactions energy: -184.865 where: short stacking energy: -68.218 Base-Backbone interact. energy: -0.021 local terms energy: -94.040113 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -171.629204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.629204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.629204 (E_RNA) where: Base-Base interactions energy: -104.083 where: short stacking energy: -40.498 Base-Backbone interact. energy: 0.355 local terms energy: -67.901590 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -97.255402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.255402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.255402 (E_RNA) where: Base-Base interactions energy: -41.418 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.366 local terms energy: -55.471884 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -91.105570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.105570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.105570 (E_RNA) where: Base-Base interactions energy: -27.308 where: short stacking energy: -27.308 Base-Backbone interact. energy: -0.074 local terms energy: -63.723022 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -4.555 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -85.445230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.445230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.445230 (E_RNA) where: Base-Base interactions energy: -26.561 where: short stacking energy: -24.585 Base-Backbone interact. energy: 1.564 local terms energy: -60.447723 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -306.717127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.717127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.717127 (E_RNA) where: Base-Base interactions energy: -210.437 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.001 local terms energy: -96.279228 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -311.775530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.775530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.775530 (E_RNA) where: Base-Base interactions energy: -217.145 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.127 local terms energy: -94.504118 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -294.846406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.846406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.846406 (E_RNA) where: Base-Base interactions energy: -198.129 where: short stacking energy: -86.600 Base-Backbone interact. energy: -0.040 local terms energy: -96.677513 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -290.538597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.538597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.538597 (E_RNA) where: Base-Base interactions energy: -198.824 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.790 local terms energy: -90.924902 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -280.805632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.805632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.805632 (E_RNA) where: Base-Base interactions energy: -191.838 where: short stacking energy: -78.031 Base-Backbone interact. energy: -0.095 local terms energy: -88.872526 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -285.446591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.446591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.446591 (E_RNA) where: Base-Base interactions energy: -192.783 where: short stacking energy: -78.531 Base-Backbone interact. energy: -0.043 local terms energy: -92.620843 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -176.812530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.812530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.812530 (E_RNA) where: Base-Base interactions energy: -110.923 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.328 local terms energy: -65.562073 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -105.821730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.821730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.821730 (E_RNA) where: Base-Base interactions energy: -44.398 where: short stacking energy: -22.309 Base-Backbone interact. energy: -0.371 local terms energy: -61.052940 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -11.620 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: 498 Temperature: 1.300000 Total energy: -102.002385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.002385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.002385 (E_RNA) where: Base-Base interactions energy: -34.861 where: short stacking energy: -29.522 Base-Backbone interact. energy: 0.483 local terms energy: -67.623976 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -98.903139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.903139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.903139 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -38.553 Base-Backbone interact. energy: -0.139 local terms energy: -60.210858 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -318.958585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.958585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.958585 (E_RNA) where: Base-Base interactions energy: -218.375 where: short stacking energy: -92.337 Base-Backbone interact. energy: -0.003 local terms energy: -100.580776 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -302.525700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.525700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.525700 (E_RNA) where: Base-Base interactions energy: -200.896 where: short stacking energy: -89.072 Base-Backbone interact. energy: -0.002 local terms energy: -101.626846 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -28.614 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: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -302.923204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.923204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.923204 (E_RNA) where: Base-Base interactions energy: -210.335 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.580 local terms energy: -92.008207 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -297.989469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.989469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.989469 (E_RNA) where: Base-Base interactions energy: -200.974 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.827 local terms energy: -96.187899 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -26.413 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: 499 Temperature: 1.100000 Total energy: -287.122999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.122999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.122999 (E_RNA) where: Base-Base interactions energy: -201.040 where: short stacking energy: -82.862 Base-Backbone interact. energy: -0.528 local terms energy: -85.555143 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -283.959904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.959904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.959904 (E_RNA) where: Base-Base interactions energy: -203.386 where: short stacking energy: -79.489 Base-Backbone interact. energy: -0.593 local terms energy: -79.981255 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -25.531 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: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -190.740562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.740562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.740562 (E_RNA) where: Base-Base interactions energy: -117.433 where: short stacking energy: -59.150 Base-Backbone interact. energy: 0.121 local terms energy: -73.428528 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -13.710 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: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -98.835015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.835015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835015 (E_RNA) where: Base-Base interactions energy: -39.587 where: short stacking energy: -37.823 Base-Backbone interact. energy: -0.087 local terms energy: -59.161241 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -99.702174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.702174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.702174 (E_RNA) where: Base-Base interactions energy: -39.625 where: short stacking energy: -16.271 Base-Backbone interact. energy: 0.583 local terms energy: -60.659594 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: 8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -94.348392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.348392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.348392 (E_RNA) where: Base-Base interactions energy: -30.609 where: short stacking energy: -25.818 Base-Backbone interact. energy: -0.163 local terms energy: -63.575958 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -6.092 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: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -305.272816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.272816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.272816 (E_RNA) where: Base-Base interactions energy: -210.814 where: short stacking energy: -92.485 Base-Backbone interact. energy: -0.005 local terms energy: -94.453991 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -25.728 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: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -294.087516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.087516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.087516 (E_RNA) where: Base-Base interactions energy: -195.110 where: short stacking energy: -82.467 Base-Backbone interact. energy: -0.078 local terms energy: -98.899380 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -297.287685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.287685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.287685 (E_RNA) where: Base-Base interactions energy: -205.096 where: short stacking energy: -88.892 Base-Backbone interact. energy: 2.650 local terms energy: -94.842213 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -294.259263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.259263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.259263 (E_RNA) where: Base-Base interactions energy: -202.541 where: short stacking energy: -76.786 Base-Backbone interact. energy: -0.011 local terms energy: -91.707397 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -302.898495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.898495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.898495 (E_RNA) where: Base-Base interactions energy: -209.471 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.001 local terms energy: -93.426509 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -279.788639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.788639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.788639 (E_RNA) where: Base-Base interactions energy: -189.796 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.085 local terms energy: -89.907446 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -173.210834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.210834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.210834 (E_RNA) where: Base-Base interactions energy: -106.051 where: short stacking energy: -51.700 Base-Backbone interact. energy: -0.102 local terms energy: -67.058136 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -7.929 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -146.397059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.397059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.397059 (E_RNA) where: Base-Base interactions energy: -77.103 where: short stacking energy: -38.725 Base-Backbone interact. energy: -0.337 local terms energy: -68.956397 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -96.593820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.593820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.593820 (E_RNA) where: Base-Base interactions energy: -43.671 where: short stacking energy: -28.183 Base-Backbone interact. energy: -0.522 local terms energy: -52.401169 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -91.000909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.000909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.000909 (E_RNA) where: Base-Base interactions energy: -31.308 where: short stacking energy: -31.308 Base-Backbone interact. energy: 1.256 local terms energy: -60.948595 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -305.352930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.352930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.352930 (E_RNA) where: Base-Base interactions energy: -214.396 where: short stacking energy: -86.161 Base-Backbone interact. energy: 0.069 local terms energy: -91.025981 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -308.184914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.184914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.184914 (E_RNA) where: Base-Base interactions energy: -216.165 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.046 local terms energy: -91.973798 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -287.600817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.600817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.600817 (E_RNA) where: Base-Base interactions energy: -195.640 where: short stacking energy: -84.378 Base-Backbone interact. energy: 1.746 local terms energy: -93.706449 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -28.468 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: 501 Temperature: 1.050000 Total energy: -287.379898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.379898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.379898 (E_RNA) where: Base-Base interactions energy: -196.750 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.012 local terms energy: -90.617931 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -25.732 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -280.308781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.308781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.308781 (E_RNA) where: Base-Base interactions energy: -192.845 where: short stacking energy: -80.119 Base-Backbone interact. energy: -0.112 local terms energy: -87.351662 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -277.949239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.949239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.949239 (E_RNA) where: Base-Base interactions energy: -193.578 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.002 local terms energy: -84.369769 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -182.884653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.884653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.884653 (E_RNA) where: Base-Base interactions energy: -111.872 where: short stacking energy: -58.425 Base-Backbone interact. energy: 1.105 local terms energy: -72.118133 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -103.784787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.784787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.784787 (E_RNA) where: Base-Base interactions energy: -49.884 where: short stacking energy: -41.111 Base-Backbone interact. energy: -0.354 local terms energy: -53.545901 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -8.544 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -5.722 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: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -136.996812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.996812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.996812 (E_RNA) where: Base-Base interactions energy: -74.419 where: short stacking energy: -46.185 Base-Backbone interact. energy: -0.522 local terms energy: -62.055671 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -8.586 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: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -98.606041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.606041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.606041 (E_RNA) where: Base-Base interactions energy: -43.385 where: short stacking energy: -31.310 Base-Backbone interact. energy: -0.299 local terms energy: -54.922231 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -1.890 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16710406 moves confirmed later: 19521775 all moves confirmed: 36232181 percent of confirmed moves: 4.529023 current total energy: -301.756872 recalc. total energy: -301.756872 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 12601347 moves confirmed later: 14153740 all moves confirmed: 26755087 percent of confirmed moves: 3.344386 current total energy: -268.099116 recalc. total energy: -268.099116 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16017414 moves confirmed later: 18558586 all moves confirmed: 34576000 percent of confirmed moves: 4.322000 current total energy: -270.861858 recalc. total energy: -270.861858 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16155875 moves confirmed later: 18685300 all moves confirmed: 34841175 percent of confirmed moves: 4.355147 current total energy: -234.819744 recalc. total energy: -234.819744 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 19634412 moves confirmed later: 23329833 all moves confirmed: 42964245 percent of confirmed moves: 5.370531 current total energy: -229.419151 recalc. total energy: -229.419151 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14249850 moves confirmed later: 16319918 all moves confirmed: 30569768 percent of confirmed moves: 3.821221 current total energy: -248.128409 recalc. total energy: -248.128409 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17691357 moves confirmed later: 20716502 all moves confirmed: 38407859 percent of confirmed moves: 4.800982 current total energy: -66.174059 recalc. total energy: -66.174059 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 24775863 moves confirmed later: 29994395 all moves confirmed: 54770258 percent of confirmed moves: 6.846282 current total energy: -123.120954 recalc. total energy: -123.120954 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 27408508 moves confirmed later: 33260339 all moves confirmed: 60668847 percent of confirmed moves: 7.583606 current total energy: -34.747535 recalc. total energy: -34.747535 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 30114905 moves confirmed later: 36856906 all moves confirmed: 66971811 percent of confirmed moves: 8.371476 current total energy: -75.478586 recalc. total energy: -75.478586 out arg RESULTS//1/ZL2-ac16f77b_01 Time of doing 8000000 iterations: 2750.324 seconds